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FDA-ZINC08101110

 MMsINC code: MMs01727621
Type: Neutral
Formula: C31H48O6
SMILES:   O(C(=O)C)C/1CC2(C(CC(O)C3C2(CCC2C(C)C(O)CCC23C)C)\C\1=C(\CCC
=C(C)C)/C(O)=O)C
InChI:   InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21+,22+,23+,24-,25+,27-,29-,30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.719 g/mol  logS: -6.50326  SlogP: 5.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109599  Sterimol/B1: 2.45797  Sterimol/B2: 6.05743  Sterimol/B3: 6.72822
  Sterimol/B4: 8.39849  Sterimol/L: 17.1519 
 
 Surface and Volume Properties
  Accessible surface: 761.394  Positive charged surface: 535.417  Negative charged surface: 225.977  Volume: 515.75
  Hydrophobic surface: 539.694  Hydrophilic surface: 221.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01727622
FDA-ZINC08101110