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IFLAB-ZINC05258277

 MMsINC code: MMs02087388
Type: Neutral
Formula: C13H16Cl2N2O4
SMILES:   Clc1ccc(Cl)cc1NC(=O)CC(NCC(O)C)C(O)=O
InChI:   InChI=1/C13H16Cl2N2O4/c1-7(18)6-16-11(13(20)21)5-12(19)17-10-4-8(14)2-3-9(10)15/h2-4,7,11,16,18H,5-6H2,1H3,(H,17,19)(H,20,21)/t7-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.187 g/mol  logS: -2.82492  SlogP: 1.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810262  Sterimol/B1: 2.28175  Sterimol/B2: 4.05901  Sterimol/B3: 4.571
  Sterimol/B4: 8.21583  Sterimol/L: 14.3307 
 
 Surface and Volume Properties
  Accessible surface: 556.762  Positive charged surface: 286.895  Negative charged surface: 269.867  Volume: 281.375
  Hydrophobic surface: 377.759  Hydrophilic surface: 179.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.