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ASINEX-ZINC05007674

 MMsINC code: MMs00434968
Type: Ionized
Formula: C17H17N2O6-
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C17H18N2O6/c1-10(2)14(17(22)23)19-15(20)12(9-11-5-3-7-24-11)18-16(21)13-6-4-8-25-13/h3-10,14H,1-2H3,(H,18,21)(H,19,20)(H,22,23)/p-1/b12-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=54.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.331 g/mol  logS: -4.53303  SlogP: 0.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501109  Sterimol/B1: 2.52291  Sterimol/B2: 3.55035  Sterimol/B3: 3.80742
  Sterimol/B4: 9.74958  Sterimol/L: 15.2292 
 
 Surface and Volume Properties
  Accessible surface: 569.027  Positive charged surface: 295.638  Negative charged surface: 273.389  Volume: 315.25
  Hydrophobic surface: 409.885  Hydrophilic surface: 159.142
 
 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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MMs00434967
ASINEX-ZINC05007674