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CHEMBRIDGE-ZINC00481193

 MMsINC code: MMs00629930
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1ccccc1O)C(=O)C
InChI:   InChI=1/C17H15ClN2O2/c1-11(21)20-16(12-6-8-13(18)9-7-12)10-15(19-20)14-4-2-3-5-17(14)22/h2-9,16,22H,10H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -4.14142  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119962  Sterimol/B1: 2.28275  Sterimol/B2: 3.69133  Sterimol/B3: 4.35935
  Sterimol/B4: 8.28205  Sterimol/L: 15.3638 
 
 Surface and Volume Properties
  Accessible surface: 538.577  Positive charged surface: 284.347  Negative charged surface: 254.23  Volume: 290.375
  Hydrophobic surface: 467.863  Hydrophilic surface: 70.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.