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NANOSIN-ZINC00430129

 MMsINC code: MMs02192489
Type: Neutral
Formula: C17H11ClFNO2
SMILES:   Clc1cccc(F)c1\C=C/1\N=C(OC\1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H11ClFNO2/c1-10-5-7-11(8-6-10)16-20-15(17(21)22-16)9-12-13(18)3-2-4-14(12)19/h2-9H,1H3/b15-9-

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Potential Energy
Epot(MMFF94)=84.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.731 g/mol  logS: -6.5602  SlogP: 4.13202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375711  Sterimol/B1: 2.92568  Sterimol/B2: 3.27844  Sterimol/B3: 4.39342
  Sterimol/B4: 7.43531  Sterimol/L: 15.1013 
 
 Surface and Volume Properties
  Accessible surface: 526.12  Positive charged surface: 252.899  Negative charged surface: 273.222  Volume: 277.625
  Hydrophobic surface: 449.712  Hydrophilic surface: 76.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02192490
NANOSIN-ZINC00430129