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IBS-ZINC05320403

 MMsINC code: MMs01938159
Type: Neutral
Formula: C8H10NO4P
SMILES:   P(OC)(OC)(=O)Cc1oc(cc1)C#N
InChI:   InChI=1/C8H10NO4P/c1-11-14(10,12-2)6-8-4-3-7(5-9)13-8/h3-4H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.145 g/mol  logS: -1.6347  SlogP: 1.33338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125825  Sterimol/B1: 2.49039  Sterimol/B2: 3.7847  Sterimol/B3: 3.85007
  Sterimol/B4: 5.72467  Sterimol/L: 13.3198 
 
 Surface and Volume Properties
  Accessible surface: 415.23  Positive charged surface: 282.445  Negative charged surface: 132.785  Volume: 188.375
  Hydrophobic surface: 283.078  Hydrophilic surface: 132.152
 
 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.