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PUBCHEM-ZINC06020217

 MMsINC code: MMs03495301
Type: Neutral
Formula: C17H13Cl2NO4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OC(C(OCC#C)=O)C)cc1
InChI:   InChI=1/C17H13Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.2 g/mol  logS: -5.3937  SlogP: 4.12441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538731  Sterimol/B1: 2.17261  Sterimol/B2: 2.51033  Sterimol/B3: 4.86997
  Sterimol/B4: 7.17001  Sterimol/L: 18.7409 
 
 Surface and Volume Properties
  Accessible surface: 628.105  Positive charged surface: 285.309  Negative charged surface: 342.796  Volume: 318.375
  Hydrophobic surface: 530.477  Hydrophilic surface: 97.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.