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ASINEX-ZINC00230715

 MMsINC code: MMs00095033
Type: Ionized
Formula: C9H7NO4-2
SMILES:   O=C([O-])c1ccc(NCC(=O)[O-])cc1
InChI:   InChI=1/C9H9NO4/c11-8(12)5-10-7-3-1-6(2-4-7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -1.66748  SlogP: -1.7881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944082  Sterimol/B1: 2.37843  Sterimol/B2: 2.37902  Sterimol/B3: 2.68161
  Sterimol/B4: 4.87824  Sterimol/L: 13.3733 
 
 Surface and Volume Properties
  Accessible surface: 373.135  Positive charged surface: 167.412  Negative charged surface: 205.723  Volume: 168
  Hydrophobic surface: 177.237  Hydrophilic surface: 195.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00095032
ASINEX-ZINC00230715