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PUBCHEM-ZINC03646141

 MMsINC code: MMs03032867
Type: Neutral
Formula: C17H16Cl2N2O4
SMILES:   Clc1cc(NC(=O)Nc2ccc(OC(C(O)=O)(C)C)cc2)cc(Cl)c1
InChI:   InChI=1/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=114.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.231 g/mol  logS: -5.42127  SlogP: 4.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365408  Sterimol/B1: 2.08636  Sterimol/B2: 4.55653  Sterimol/B3: 4.67619
  Sterimol/B4: 4.87846  Sterimol/L: 18.9546 
 
 Surface and Volume Properties
  Accessible surface: 612.258  Positive charged surface: 296.335  Negative charged surface: 315.923  Volume: 323.875
  Hydrophobic surface: 439.738  Hydrophilic surface: 172.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03032868
PUBCHEM-ZINC03646141