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PUBCHEM-ZINC00618596

 MMsINC code: MMs02714039
Type: Neutral
Formula: C11H10N2O5
SMILES:   O=C1N(Cc2c1cc([N+](=O)[O-])cc2)CCC(O)=O
InChI:   InChI=1/C11H10N2O5/c14-10(15)3-4-12-6-7-1-2-8(13(17)18)5-9(7)11(12)16/h1-2,5H,3-4,6H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.21 g/mol  logS: -2.21541  SlogP: 1.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450537  Sterimol/B1: 2.81728  Sterimol/B2: 3.18953  Sterimol/B3: 3.22318
  Sterimol/B4: 5.10044  Sterimol/L: 15.469 
 
 Surface and Volume Properties
  Accessible surface: 444.345  Positive charged surface: 229.988  Negative charged surface: 214.357  Volume: 208.75
  Hydrophobic surface: 217.84  Hydrophilic surface: 226.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02714040
PUBCHEM-ZINC00618596