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ACROSORGANICS-ZINC01600102

 MMsINC code: MMs00009785
Type: Neutral
Formula: C6H12NO3P
SMILES:   P(OCC)(OCC)(=O)CC#N
InChI:   InChI=1/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.71918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.14 g/mol  logS: -0.64317  SlogP: 0.705884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216865  Sterimol/B1: 2.52956  Sterimol/B2: 3.80067  Sterimol/B3: 4.41037
  Sterimol/B4: 6.42177  Sterimol/L: 10.4866 
 
 Surface and Volume Properties
  Accessible surface: 391.812  Positive charged surface: 260.906  Negative charged surface: 130.906  Volume: 165.875
  Hydrophobic surface: 231.566  Hydrophilic surface: 160.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.