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NCID-ZINC05882903

 MMsINC code: MMs02509192
Type: Neutral
Formula: C20H32O
SMILES:   OCC1(C2CCC34C(CCC(C3)(C=C4)C)C2(CCC1)C)C
InChI:   InChI=1/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -6.47634  SlogP: 4.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221422  Sterimol/B1: 2.44824  Sterimol/B2: 4.2202  Sterimol/B3: 4.41915
  Sterimol/B4: 5.45594  Sterimol/L: 13.4963 
 
 Surface and Volume Properties
  Accessible surface: 488.827  Positive charged surface: 374.753  Negative charged surface: 114.073  Volume: 312.125
  Hydrophobic surface: 379.833  Hydrophilic surface: 108.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.