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PUBCHEM-ZINC06524798

 MMsINC code: MMs03782846
Type: Neutral
Formula: C9H13N2O6P
SMILES:   [PH](OCC1OC(N2C=CC(=O)NC2=O)CC1)(O)=O
InChI:   InChI=1/C9H13N2O6P/c12-7-3-4-11(9(13)10-7)8-2-1-6(17-8)5-16-18(14)15/h3-4,6,8,18H,1-2,5H2,(H,14,15)(H,10,12,13)/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.185 g/mol  logS: -1.1698  SlogP: -1.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124641  Sterimol/B1: 2.86067  Sterimol/B2: 3.04385  Sterimol/B3: 4.28925
  Sterimol/B4: 5.52583  Sterimol/L: 13.752 
 
 Surface and Volume Properties
  Accessible surface: 463.373  Positive charged surface: 257.811  Negative charged surface: 205.561  Volume: 218.875
  Hydrophobic surface: 237.674  Hydrophilic surface: 225.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.