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PUBCHEM-ZINC06762146

 MMsINC code: MMs03855482
Type: Neutral
Formula: C27H42O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(\C=C\CC(C)C)C(O)=O)CC3)C
InChI:   InChI=1/C27H42O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h5,7,12,17,19-24,28H,6,8-11,13-16H2,1-4H3,(H,29,30)/b7-5+/t19-,20-,21+,22-,23+,24+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -7.90731  SlogP: 6.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871541  Sterimol/B1: 3.18416  Sterimol/B2: 3.28765  Sterimol/B3: 4.88933
  Sterimol/B4: 7.00398  Sterimol/L: 19.7378 
 
 Surface and Volume Properties
  Accessible surface: 701.256  Positive charged surface: 516.013  Negative charged surface: 185.243  Volume: 437.625
  Hydrophobic surface: 490.767  Hydrophilic surface: 210.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03855483
PUBCHEM-ZINC06762146