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PUBCHEM-ZINC05955522

 MMsINC code: MMs03459148
Type: Neutral
Formula: C10H12NO3P
SMILES:   P(Oc1ccc(cc1)C#N)(OC)(=O)CC
InChI:   InChI=1/C10H12NO3P/c1-3-15(12,13-2)14-10-6-4-9(8-11)5-7-10/h4-7H,3H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.184 g/mol  logS: -1.9916  SlogP: 1.72628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100074  Sterimol/B1: 2.48452  Sterimol/B2: 2.57  Sterimol/B3: 4.09359
  Sterimol/B4: 6.47279  Sterimol/L: 13.6491 
 
 Surface and Volume Properties
  Accessible surface: 434.091  Positive charged surface: 276.539  Negative charged surface: 157.552  Volume: 206.875
  Hydrophobic surface: 302.248  Hydrophilic surface: 131.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.