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ASINEX-ZINC02254157

 MMsINC code: MMs00266407
Type: Ionized
Formula: C14H15N2O5-
SMILES:   o1cccc1CNC(CC(=O)[O-])C(=O)NCc1occc1
InChI:   InChI=1/C14H16N2O5/c17-13(18)7-12(15-8-10-3-1-5-20-10)14(19)16-9-11-4-2-6-21-11/h1-6,12,15H,7-9H2,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=13.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.283 g/mol  logS: -2.7072  SlogP: 0.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691546  Sterimol/B1: 3.11026  Sterimol/B2: 3.46156  Sterimol/B3: 3.89485
  Sterimol/B4: 6.96455  Sterimol/L: 16.2822 
 
 Surface and Volume Properties
  Accessible surface: 537.985  Positive charged surface: 266.665  Negative charged surface: 271.319  Volume: 265.875
  Hydrophobic surface: 380.557  Hydrophilic surface: 157.428
 
 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:


MMs00266406
ASINEX-ZINC02254157