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NCID-ZINC05662549

 MMsINC code: MMs02483525
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2(C(CCC34C2CCC(C3)(C=C4)C)C1(CO)C)C
InChI:   InChI=1/C20H32O2/c1-17-7-4-15-18(2)8-6-16(22)19(3,13-21)14(18)5-9-20(15,12-17)11-10-17/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.44513  SlogP: 3.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166985  Sterimol/B1: 3.50543  Sterimol/B2: 3.90301  Sterimol/B3: 4.27012
  Sterimol/B4: 4.60503  Sterimol/L: 13.6761 
 
 Surface and Volume Properties
  Accessible surface: 493.16  Positive charged surface: 383.293  Negative charged surface: 109.867  Volume: 311.75
  Hydrophobic surface: 356.904  Hydrophilic surface: 136.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.