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IBS-ZINC04140848

 MMsINC code: MMs01881771
Type: Neutral
Formula: C14H10N2O5
SMILES:   O1C(Nc2ccc([N+](=O)[O-])cc2O)c2c(cccc2)C1=O
InChI:   InChI=1/C14H10N2O5/c17-12-7-8(16(19)20)5-6-11(12)15-13-9-3-1-2-4-10(9)14(18)21-13/h1-7,13,15,17H/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.243 g/mol  logS: -3.78882  SlogP: 2.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857751  Sterimol/B1: 2.097  Sterimol/B2: 2.50629  Sterimol/B3: 4.89128
  Sterimol/B4: 5.84737  Sterimol/L: 15.5373 
 
 Surface and Volume Properties
  Accessible surface: 480.595  Positive charged surface: 225.111  Negative charged surface: 255.484  Volume: 242.125
  Hydrophobic surface: 272.022  Hydrophilic surface: 208.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.