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ENAMINE-ZINC00151482

 MMsINC code: MMs01225721
Type: Neutral
Formula: C12H12ClNO4
SMILES:   Clc1cc(N2CC(CC2=O)C(O)=O)c(OC)cc1
InChI:   InChI=1/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=54.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.684 g/mol  logS: -2.04873  SlogP: 1.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109992  Sterimol/B1: 2.46176  Sterimol/B2: 3.26041  Sterimol/B3: 4.42806
  Sterimol/B4: 8.62057  Sterimol/L: 13.3482 
 
 Surface and Volume Properties
  Accessible surface: 467.505  Positive charged surface: 269.979  Negative charged surface: 197.526  Volume: 231.25
  Hydrophobic surface: 337.543  Hydrophilic surface: 129.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01225722
ENAMINE-ZINC00151482