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CHEMBLOCK-ZINC03163279

 MMsINC code: MMs00537364
Type: Neutral
Formula: C5H10NO2P
SMILES:   P(OCC)(=O)(CC#N)C
InChI:   InChI=1/C5H10NO2P/c1-3-8-9(2,7)5-4-6/h3,5H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.990974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.114 g/mol  logS: -0.0614  SlogP: 0.384184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138291  Sterimol/B1: 2.62031  Sterimol/B2: 3.99085  Sterimol/B3: 4.6006
  Sterimol/B4: 4.61246  Sterimol/L: 10.0427 
 
 Surface and Volume Properties
  Accessible surface: 344.947  Positive charged surface: 221.838  Negative charged surface: 123.108  Volume: 142.25
  Hydrophobic surface: 193.839  Hydrophilic surface: 151.108
 
 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.