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IFLAB-ZINC05258280

 MMsINC code: MMs02087391
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-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9444 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: 0.0862381  Sterimol/B1: 2.30807  Sterimol/B2: 4.11013  Sterimol/B3: 4.48888
  Sterimol/B4: 8.34885  Sterimol/L: 13.9616 
 
 Surface and Volume Properties
  Accessible surface: 559.175  Positive charged surface: 293.591  Negative charged surface: 265.584  Volume: 285.25
  Hydrophobic surface: 376.52  Hydrophilic surface: 182.655
 
 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.