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AURORAFEINCHEMIE-ZINC06666892

 MMsINC code: MMs00479311
Type: Ionized
Formula: C12H10NO4-
SMILES:   O(C(=O)c1c2n(cc1C(=O)[O-])C=CC=C2)CC
InChI:   InChI=1/C12H11NO4/c1-2-17-12(16)10-8(11(14)15)7-13-6-4-3-5-9(10)13/h3-7H,2H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.215 g/mol  logS: -1.71461  SlogP: 0.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393633  Sterimol/B1: 2.55455  Sterimol/B2: 3.78733  Sterimol/B3: 3.93853
  Sterimol/B4: 5.71824  Sterimol/L: 13.6254 
 
 Surface and Volume Properties
  Accessible surface: 431.362  Positive charged surface: 215.987  Negative charged surface: 215.375  Volume: 208.5
  Hydrophobic surface: 279.821  Hydrophilic surface: 151.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00479310
AURORAFEINCHEMIE-ZINC06666892