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CHEMBLOCK-ZINC01710744

 MMsINC code: MMs00528654
Type: Ionized
Formula: C12H10NO3-
SMILES:   O(CC(=O)[O-])c1c2nc(ccc2ccc1)C
InChI:   InChI=1/C12H11NO3/c1-8-5-6-9-3-2-4-10(12(9)13-8)16-7-11(14)15/h2-6H,7H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -2.59348  SlogP: 0.67192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310187  Sterimol/B1: 2.24074  Sterimol/B2: 2.95341  Sterimol/B3: 2.95431
  Sterimol/B4: 7.7443  Sterimol/L: 11.4802 
 
 Surface and Volume Properties
  Accessible surface: 432.637  Positive charged surface: 232.59  Negative charged surface: 194.173  Volume: 202.125
  Hydrophobic surface: 314.203  Hydrophilic surface: 118.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00528653
CHEMBLOCK-ZINC01710744