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PUBCHEM-ZINC01484896

 MMsINC code: MMs02812177
Type: Neutral
Formula: C17H13ClN2O4
SMILES:   Clc1cc2ncc(Oc3ccc(OC(C(O)=O)C)cc3)nc2cc1
InChI:   InChI=1/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=103.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.754 g/mol  logS: -3.88577  SlogP: 3.9274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464168  Sterimol/B1: 3.02123  Sterimol/B2: 3.51081  Sterimol/B3: 3.74425
  Sterimol/B4: 6.76675  Sterimol/L: 17.8515 
 
 Surface and Volume Properties
  Accessible surface: 577.065  Positive charged surface: 310.427  Negative charged surface: 266.638  Volume: 298
  Hydrophobic surface: 420.124  Hydrophilic surface: 156.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02812178
PUBCHEM-ZINC01484896