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NCID-ZINC04726461

 MMsINC code: MMs02398429
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)C(C)C(=O)CC1)C
InChI:   InChI=1/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15+,16+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.74838  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202963  Sterimol/B1: 2.33279  Sterimol/B2: 3.07705  Sterimol/B3: 4.84183
  Sterimol/B4: 6.47945  Sterimol/L: 13.0208 
 
 Surface and Volume Properties
  Accessible surface: 495.721  Positive charged surface: 369.437  Negative charged surface: 126.285  Volume: 317.625
  Hydrophobic surface: 377.918  Hydrophilic surface: 117.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.