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PUBCHEM-ZINC02168669

 MMsINC code: MMs02879545
Type: Neutral
Formula: C17H13N2O7P
SMILES:   P(Oc1cc2c(cc1C(=O)Nc1cc([N+](=O)[O-])ccc1)cccc2)(O)(O)=O
InChI:   InChI=1/C17H13N2O7P/c20-17(18-13-6-3-7-14(10-13)19(21)22)15-8-11-4-1-2-5-12(11)9-16(15)26-27(23,24)25/h1-10H,(H,18,20)(H2,23,24,25)

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Potential Energy
Epot(MMFF94)=41.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.272 g/mol  logS: -5.51576  SlogP: 2.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053063  Sterimol/B1: 2.43015  Sterimol/B2: 3.90665  Sterimol/B3: 3.98814
  Sterimol/B4: 9.11739  Sterimol/L: 16.7095 
 
 Surface and Volume Properties
  Accessible surface: 592.354  Positive charged surface: 258.18  Negative charged surface: 323.36  Volume: 310.625
  Hydrophobic surface: 351.364  Hydrophilic surface: 240.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.