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PUBCHEM-ZINC05576197

 MMsINC code: MMs03311986
Type: Neutral
Formula: C8H12NO2P
SMILES:   P(OCC)(=O)(N)c1ccccc1
InChI:   InChI=1/C8H12NO2P/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,9,10)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.72001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.163 g/mol  logS: -1.59381  SlogP: 0.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576951  Sterimol/B1: 2.53092  Sterimol/B2: 3.19119  Sterimol/B3: 4.10183
  Sterimol/B4: 5.49368  Sterimol/L: 12.408 
 
 Surface and Volume Properties
  Accessible surface: 395.567  Positive charged surface: 237.775  Negative charged surface: 157.792  Volume: 176
  Hydrophobic surface: 283.389  Hydrophilic surface: 112.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.