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PUBCHEM-ZINC06202672

 MMsINC code: MMs03610264
Type: Neutral
Formula: C16H15ClN2O2
SMILES:   Clc1ccccc1C(=O)N\N=C\c1cc(C)c(O)c(c1)C
InChI:   InChI=1/C16H15ClN2O2/c1-10-7-12(8-11(2)15(10)20)9-18-19-16(21)13-5-3-4-6-14(13)17/h3-9,20H,1-2H3,(H,19,21)/b18-9+

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Potential Energy
Epot(MMFF94)=93.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.761 g/mol  logS: -4.23143  SlogP: 3.42634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522835  Sterimol/B1: 2.37501  Sterimol/B2: 2.51144  Sterimol/B3: 2.53165
  Sterimol/B4: 7.12815  Sterimol/L: 17.0451 
 
 Surface and Volume Properties
  Accessible surface: 551.343  Positive charged surface: 302.842  Negative charged surface: 248.501  Volume: 285.375
  Hydrophobic surface: 448.741  Hydrophilic surface: 102.602
 
 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.