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IFLAB-ZINC04280008

 MMsINC code: MMs02035896
Type: Neutral
Formula: C13H17ClN2O4
SMILES:   Clc1cc(NC(=O)CC(NCC(O)C)C(O)=O)ccc1
InChI:   InChI=1/C13H17ClN2O4/c1-8(17)7-15-11(13(19)20)6-12(18)16-10-4-2-3-9(14)5-10/h2-5,8,11,15,17H,6-7H2,1H3,(H,16,18)(H,19,20)/t8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.742 g/mol  logS: -2.09063  SlogP: 1.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853892  Sterimol/B1: 2.30171  Sterimol/B2: 3.34658  Sterimol/B3: 4.72857
  Sterimol/B4: 8.25949  Sterimol/L: 14.1514 
 
 Surface and Volume Properties
  Accessible surface: 538.639  Positive charged surface: 312.124  Negative charged surface: 226.515  Volume: 268.125
  Hydrophobic surface: 353.158  Hydrophilic surface: 185.481
 
 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.