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ENAMINE-ZINC04931312

 MMsINC code: MMs01565955
Type: Neutral
Formula: C20H31OP
SMILES:   [PH](=O)(C12CC3CC(C1)CC(C2)C3)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C20H31OP/c21-22(19-17-5-12-1-13(7-17)8-18(19)6-12)20-9-14-2-15(10-20)4-16(3-14)11-20/h12-19,22H,1-11H2/t12-,13+,14-,15+,16-,17-,18+,19-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -5.24111  SlogP: 4.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171004  Sterimol/B1: 3.22164  Sterimol/B2: 3.68829  Sterimol/B3: 4.64848
  Sterimol/B4: 4.69327  Sterimol/L: 13.7031 
 
 Surface and Volume Properties
  Accessible surface: 504.696  Positive charged surface: 391.456  Negative charged surface: 113.241  Volume: 315.25
  Hydrophobic surface: 480.876  Hydrophilic surface: 23.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.