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PUBCHEM-ZINC02388646

 MMsINC code: MMs02886825
Type: Neutral
Formula: C12H9NO5
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)/b9-7-

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Potential Energy
Epot(MMFF94)=50.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.206 g/mol  logS: -3.36926  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498244  Sterimol/B1: 2.39322  Sterimol/B2: 2.79262  Sterimol/B3: 3.02354
  Sterimol/B4: 8.63313  Sterimol/L: 12.7596 
 
 Surface and Volume Properties
  Accessible surface: 447.583  Positive charged surface: 222.467  Negative charged surface: 225.116  Volume: 215.875
  Hydrophobic surface: 317.511  Hydrophilic surface: 130.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02886826
PUBCHEM-ZINC02388646