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PUBCHEM-ZINC02388646

 MMsINC code: MMs02886826
Type: Ionized
Formula: C12H8NO5-
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)[O-]
InChI:   InChI=1/C12H9NO5/c14-11(10-4-2-6-18-10)13-9(12(15)16)7-8-3-1-5-17-8/h1-7H,(H,13,14)(H,15,16)/p-1/b9-7-

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Potential Energy
Epot(MMFF94)=35.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.198 g/mol  logS: -3.62971  SlogP: 0.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124134  Sterimol/B1: 2.5614  Sterimol/B2: 2.95581  Sterimol/B3: 2.95957
  Sterimol/B4: 7.77833  Sterimol/L: 12.8511 
 
 Surface and Volume Properties
  Accessible surface: 445.873  Positive charged surface: 181.355  Negative charged surface: 264.518  Volume: 213.625
  Hydrophobic surface: 321.903  Hydrophilic surface: 123.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02886825
PUBCHEM-ZINC02388646