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CHEMSTAR-ZINC04513511

 MMsINC code: MMs01114001
Type: Neutral
Formula: C15H13ClN2O3
SMILES:   Clc1cc(C(=O)N\N=C(/C=C/c2occc2)\C)c(O)cc1
InChI:   InChI=1/C15H13ClN2O3/c1-10(4-6-12-3-2-8-21-12)17-18-15(20)13-9-11(16)5-7-14(13)19/h2-9,19H,1H3,(H,18,20)/b6-4+,17-10+

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Potential Energy
Epot(MMFF94)=81.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.733 g/mol  logS: -4.47404  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00347414  Sterimol/B1: 2.17394  Sterimol/B2: 2.24432  Sterimol/B3: 2.52042
  Sterimol/B4: 7.25424  Sterimol/L: 17.714 
 
 Surface and Volume Properties
  Accessible surface: 552.221  Positive charged surface: 254.785  Negative charged surface: 297.436  Volume: 273.375
  Hydrophobic surface: 450.895  Hydrophilic surface: 101.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.