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PUBCHEM-ZINC03098098

 MMsINC code: MMs02993261
Type: Neutral
Formula: C9H13O2P
SMILES:   [PH](O)(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C9H13O2P/c1-7(2)8-3-5-9(6-4-8)12(10)11/h3-7,12H,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.175 g/mol  logS: -2.95119  SlogP: 0.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110976  Sterimol/B1: 2.33704  Sterimol/B2: 3.23679  Sterimol/B3: 4.10084
  Sterimol/B4: 4.89258  Sterimol/L: 11.9823 
 
 Surface and Volume Properties
  Accessible surface: 390.672  Positive charged surface: 206.624  Negative charged surface: 184.048  Volume: 178.375
  Hydrophobic surface: 257.578  Hydrophilic surface: 133.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.