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IBS-ZINC04082252

 MMsINC code: MMs01878778
Type: Neutral
Formula: C23H30O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C=O
InChI:   InChI=1/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16-,17+,18-,19-,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -3.14069  SlogP: 2.7034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13779  Sterimol/B1: 2.45917  Sterimol/B2: 3.71283  Sterimol/B3: 4.73965
  Sterimol/B4: 5.75792  Sterimol/L: 16.7692 
 
 Surface and Volume Properties
  Accessible surface: 569.451  Positive charged surface: 405.488  Negative charged surface: 163.963  Volume: 364.25
  Hydrophobic surface: 372.849  Hydrophilic surface: 196.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.