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IFLAB-ZINC04280203

 MMsINC code: MMs02036082
Type: Neutral
Formula: C13H16Cl2N2O4
SMILES:   Clc1cc(NC(=O)CC(NCC(O)C)C(O)=O)ccc1Cl
InChI:   InChI=1/C13H16Cl2N2O4/c1-7(18)6-16-11(13(20)21)5-12(19)17-8-2-3-9(14)10(15)4-8/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)=69.0634 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: 0.082412  Sterimol/B1: 2.33242  Sterimol/B2: 3.29878  Sterimol/B3: 4.12723
  Sterimol/B4: 8.44564  Sterimol/L: 14.8566 
 
 Surface and Volume Properties
  Accessible surface: 558.5  Positive charged surface: 298.039  Negative charged surface: 260.461  Volume: 284.125
  Hydrophobic surface: 370.805  Hydrophilic surface: 187.695
 
 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.