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IFLAB-ZINC04939809

 MMsINC code: MMs02067387
Type: Neutral
Formula: C13H16Cl2N2O4
SMILES:   Clc1cc(NC(=O)CC(NCCCO)C(O)=O)cc(Cl)c1
InChI:   InChI=1/C13H16Cl2N2O4/c14-8-4-9(15)6-10(5-8)17-12(19)7-11(13(20)21)16-2-1-3-18/h4-6,11,16,18H,1-3,7H2,(H,17,19)(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.187 g/mol  logS: -2.69948  SlogP: 1.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360164  Sterimol/B1: 2.58631  Sterimol/B2: 3.09761  Sterimol/B3: 4.72222
  Sterimol/B4: 7.16431  Sterimol/L: 15.7465 
 
 Surface and Volume Properties
  Accessible surface: 565.704  Positive charged surface: 303.374  Negative charged surface: 262.331  Volume: 283.625
  Hydrophobic surface: 382.693  Hydrophilic surface: 183.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.