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PUBCHEM-ZINC06524797

 MMsINC code: MMs03782845
Type: Neutral
Formula: C10H15N2O7P
SMILES:   P(O)(O)(=O)COCC1OC(N2C=CC(=O)NC2=O)CC1
InChI:   InChI=1/C10H15N2O7P/c13-8-3-4-12(10(14)11-8)9-2-1-7(19-9)5-18-6-20(15,16)17/h3-4,7,9H,1-2,5-6H2,(H,11,13,14)(H2,15,16,17)/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.83335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.211 g/mol  logS: -0.06143  SlogP: -1.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114043  Sterimol/B1: 2.52827  Sterimol/B2: 3.58842  Sterimol/B3: 4.19183
  Sterimol/B4: 5.84196  Sterimol/L: 13.8714 
 
 Surface and Volume Properties
  Accessible surface: 492.659  Positive charged surface: 307.346  Negative charged surface: 185.313  Volume: 244.625
  Hydrophobic surface: 246.942  Hydrophilic surface: 245.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.