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ASINEX-ZINC04976748

 MMsINC code: MMs00420365
Type: Ionized
Formula: C15H13N2O6-
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C15H14N2O6/c1-9(15(20)21)16-13(18)11(8-10-4-2-6-22-10)17-14(19)12-5-3-7-23-12/h2-9H,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/b11-8+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.277 g/mol  logS: -4.12949  SlogP: -0.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562111  Sterimol/B1: 2.40307  Sterimol/B2: 3.45498  Sterimol/B3: 4.38875
  Sterimol/B4: 9.02034  Sterimol/L: 14.9309 
 
 Surface and Volume Properties
  Accessible surface: 542.065  Positive charged surface: 261.199  Negative charged surface: 280.865  Volume: 278
  Hydrophobic surface: 375.662  Hydrophilic surface: 166.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00420364
ASINEX-ZINC04976748