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PUBCHEM-ZINC06523364

 MMsINC code: MMs03781491
Type: Neutral
Formula: C8H13N2O6P
SMILES:   P(O)(O)(=O)COCCN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C8H13N2O6P/c1-6-4-10(8(12)9-7(6)11)2-3-16-5-17(13,14)15/h4H,2-3,5H2,1H3,(H,9,11,12)(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.174 g/mol  logS: 0.49737  SlogP: -1.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244514  Sterimol/B1: 2.43705  Sterimol/B2: 2.99813  Sterimol/B3: 5.34414
  Sterimol/B4: 5.72995  Sterimol/L: 12.0393 
 
 Surface and Volume Properties
  Accessible surface: 440.629  Positive charged surface: 285.558  Negative charged surface: 155.071  Volume: 211
  Hydrophobic surface: 214.252  Hydrophilic surface: 226.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.