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NANOSIN-ZINC00177570

 MMsINC code: MMs02190275
Type: Neutral
Formula: C16H8ClF2NO2
SMILES:   Clc1cccc(F)c1\C=C/1\N=C(OC\1=O)c1ccccc1F
InChI:   InChI=1/C16H8ClF2NO2/c17-11-5-3-7-13(19)10(11)8-14-16(21)22-15(20-14)9-4-1-2-6-12(9)18/h1-8H/b14-8-

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Potential Energy
Epot(MMFF94)=81.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.694 g/mol  logS: -6.38126  SlogP: 3.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445594  Sterimol/B1: 2.9081  Sterimol/B2: 4.32983  Sterimol/B3: 4.4495
  Sterimol/B4: 5.98577  Sterimol/L: 14.2563 
 
 Surface and Volume Properties
  Accessible surface: 492.036  Positive charged surface: 224.267  Negative charged surface: 267.769  Volume: 260.625
  Hydrophobic surface: 418.094  Hydrophilic surface: 73.942
 
 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: no related molecules available.