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NCID-ZINC01737397

 MMsINC code: MMs02358365
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7643 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: 0.123434  Sterimol/B1: 2.58138  Sterimol/B2: 2.66848  Sterimol/B3: 3.94424
  Sterimol/B4: 6.38761  Sterimol/L: 10.2004 
 
 Surface and Volume Properties
  Accessible surface: 343.552  Positive charged surface: 212.511  Negative charged surface: 131.042  Volume: 141.875
  Hydrophobic surface: 193.61  Hydrophilic surface: 149.942
 
 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.