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NCID-ZINC05178779

 MMsINC code: MMs02445649
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(O)=O)C)C
InChI:   InChI=1/C20H32O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14+,15+,17+,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -4.92073  SlogP: 4.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276444  Sterimol/B1: 2.53061  Sterimol/B2: 4.01997  Sterimol/B3: 4.75145
  Sterimol/B4: 6.12089  Sterimol/L: 13.5032 
 
 Surface and Volume Properties
  Accessible surface: 497.303  Positive charged surface: 364.583  Negative charged surface: 132.72  Volume: 324.375
  Hydrophobic surface: 338.042  Hydrophilic surface: 159.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02445650
NCID-ZINC05178779