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PUBCHEM-ZINC06485154

 MMsINC code: MMs03761298
Type: Neutral
Formula: C12H17OP
SMILES:   P1(CC(=O)CC1)(Cc1ccccc1)C
InChI:   InChI=1/C12H17OP/c1-14(8-7-12(13)10-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -1.73232  SlogP: 2.8055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217697  Sterimol/B1: 2.31245  Sterimol/B2: 2.32985  Sterimol/B3: 4.90761
  Sterimol/B4: 6.41226  Sterimol/L: 11.6772 
 
 Surface and Volume Properties
  Accessible surface: 414.773  Positive charged surface: 236.762  Negative charged surface: 178.012  Volume: 215.125
  Hydrophobic surface: 346.527  Hydrophilic surface: 68.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.