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CHEMDIV-ZINC00251644

 MMsINC code: MMs00846380
Type: Ionized
Formula: C8H6NO5-
SMILES:   O(C(OC)=O)c1cc(cnc1)C(=O)[O-]
InChI:   InChI=1/C8H7NO5/c1-13-8(12)14-6-2-5(7(10)11)3-9-4-6/h2-4H,1H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.138 g/mol  logS: -0.77957  SlogP: -0.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403283  Sterimol/B1: 2.60872  Sterimol/B2: 3.12692  Sterimol/B3: 3.98159
  Sterimol/B4: 4.52259  Sterimol/L: 12.9885 
 
 Surface and Volume Properties
  Accessible surface: 377.668  Positive charged surface: 225.82  Negative charged surface: 151.849  Volume: 162.625
  Hydrophobic surface: 208.852  Hydrophilic surface: 168.816
 
 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:


MMs00846379
CHEMDIV-ZINC00251644