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ASINEX-ZINC00264833

 MMsINC code: MMs00102712
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)=46.9355 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: 0.0102258  Sterimol/B1: 2.4741  Sterimol/B2: 3.26504  Sterimol/B3: 3.39419
  Sterimol/B4: 4.86976  Sterimol/L: 15.5205 
 
 Surface and Volume Properties
  Accessible surface: 454.636  Positive charged surface: 223.39  Negative charged surface: 231.247  Volume: 213.25
  Hydrophobic surface: 330.868  Hydrophilic surface: 123.768
 
 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


MMs00102713
ASINEX-ZINC00264833