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PUBCHEM-ZINC00561803

 MMsINC code: MMs02703733
Type: Neutral
Formula: C16H13ClN2O3
SMILES:   Clc1cc2cc(oc2cc1)C(=O)N\N=C\c1cc(oc1C)C
InChI:   InChI=1/C16H13ClN2O3/c1-9-5-12(10(2)21-9)8-18-19-16(20)15-7-11-6-13(17)3-4-14(11)22-15/h3-8H,1-2H3,(H,19,20)/b18-8+

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Potential Energy
Epot(MMFF94)=69.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.744 g/mol  logS: -6.09612  SlogP: 4.05994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00373031  Sterimol/B1: 2.51214  Sterimol/B2: 2.51362  Sterimol/B3: 3.32215
  Sterimol/B4: 5.43673  Sterimol/L: 20.1196 
 
 Surface and Volume Properties
  Accessible surface: 569.606  Positive charged surface: 293.408  Negative charged surface: 270.721  Volume: 284.375
  Hydrophobic surface: 476.438  Hydrophilic surface: 93.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.