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PUBCHEM-ZINC05840455

 MMsINC code: MMs03410502
Type: Neutral
Formula: C5H10NO2P
SMILES:   P(OCC)(=O)(CC)C#N
InChI:   InChI=1/C5H10NO2P/c1-3-8-9(7,4-2)5-6/h3-4H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.114 g/mol  logS: -0.44457  SlogP: 0.731784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12345  Sterimol/B1: 2.58081  Sterimol/B2: 2.6695  Sterimol/B3: 3.94402
  Sterimol/B4: 6.38728  Sterimol/L: 10.1999 
 
 Surface and Volume Properties
  Accessible surface: 347.092  Positive charged surface: 214.869  Negative charged surface: 132.223  Volume: 141.875
  Hydrophobic surface: 195.535  Hydrophilic surface: 151.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.