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PUBCHEM-ZINC01444998

 MMsINC code: MMs02806316
Type: Neutral
Formula: C5H10NO2P
SMILES:   P(OCC)(OCC)C#N
InChI:   InChI=1/C5H10NO2P/c1-3-7-9(5-6)8-4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.114 g/mol  logS: -0.84861  SlogP: 1.85238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0623172  Sterimol/B1: 2.45578  Sterimol/B2: 2.6129  Sterimol/B3: 3.38808
  Sterimol/B4: 5.7233  Sterimol/L: 12.105 
 
 Surface and Volume Properties
  Accessible surface: 359.817  Positive charged surface: 250.052  Negative charged surface: 109.765  Volume: 142.375
  Hydrophobic surface: 204.842  Hydrophilic surface: 154.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.