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ENAMINE-ZINC00099371

 MMsINC code: MMs01224016
Type: Neutral
Formula: C16H9ClFNO2
SMILES:   Clc1cccc(F)c1\C=C/1\N=C(OC\1=O)c1ccccc1
InChI:   InChI=1/C16H9ClFNO2/c17-12-7-4-8-13(18)11(12)9-14-16(20)21-15(19-14)10-5-2-1-3-6-10/h1-9H/b14-9-

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Potential Energy
Epot(MMFF94)=81.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.704 g/mol  logS: -6.08628  SlogP: 3.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444426  Sterimol/B1: 2.8071  Sterimol/B2: 3.08129  Sterimol/B3: 4.4299
  Sterimol/B4: 7.34763  Sterimol/L: 14.2549 
 
 Surface and Volume Properties
  Accessible surface: 491.242  Positive charged surface: 223.618  Negative charged surface: 267.624  Volume: 258
  Hydrophobic surface: 416.611  Hydrophilic surface: 74.631
 
 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


MMs01224017
ENAMINE-ZINC00099371