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ENAMINE-ZINC00189933

 MMsINC code: MMs01226514
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   Clc1ncccc1C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C10H11ClN2O3/c1-6(10(15)16-2)13-9(14)7-4-3-5-12-8(7)11/h3-6H,1-2H3,(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=55.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.662 g/mol  logS: -2.0538  SlogP: 1.0263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554582  Sterimol/B1: 2.37698  Sterimol/B2: 3.02624  Sterimol/B3: 4.4188
  Sterimol/B4: 5.62256  Sterimol/L: 14.5253 
 
 Surface and Volume Properties
  Accessible surface: 449  Positive charged surface: 275.859  Negative charged surface: 173.142  Volume: 209.625
  Hydrophobic surface: 343.229  Hydrophilic surface: 105.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.