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NCID-ZINC05663699

 MMsINC code: MMs02484534
Type: Neutral
Formula: C30H46O6
SMILES:   OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(O)=O)(C)C)C2(CC1O)C)C)
(C(O)=O)C
InChI:   InChI=1/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20-,21+,22-,26+,27+,28-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=328.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.692 g/mol  logS: -7.25277  SlogP: 5.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107938  Sterimol/B1: 2.36257  Sterimol/B2: 2.63899  Sterimol/B3: 5.39342
  Sterimol/B4: 6.74862  Sterimol/L: 17.1771 
 
 Surface and Volume Properties
  Accessible surface: 672.491  Positive charged surface: 476.985  Negative charged surface: 195.506  Volume: 483.375
  Hydrophobic surface: 394.015  Hydrophilic surface: 278.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02484535
NCID-ZINC05663699