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NCID-ZINC05178771

 MMsINC code: MMs02445647
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)=123.848 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: 0.241658  Sterimol/B1: 2.33115  Sterimol/B2: 3.39143  Sterimol/B3: 5.06073
  Sterimol/B4: 5.7719  Sterimol/L: 12.8961 
 
 Surface and Volume Properties
  Accessible surface: 500.445  Positive charged surface: 366.344  Negative charged surface: 134.101  Volume: 323.375
  Hydrophobic surface: 345.724  Hydrophilic surface: 154.721
 
 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


MMs02445648
NCID-ZINC05178771