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IBS-ZINC04140847

 MMsINC code: MMs01881770
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4028 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: 0.0850136  Sterimol/B1: 2.097  Sterimol/B2: 2.6145  Sterimol/B3: 4.74449
  Sterimol/B4: 5.8733  Sterimol/L: 15.5139 
 
 Surface and Volume Properties
  Accessible surface: 486.195  Positive charged surface: 223.195  Negative charged surface: 263  Volume: 241.5
  Hydrophobic surface: 277.524  Hydrophilic surface: 208.671
 
 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.