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PUBCHEM-ZINC06483716

 MMsINC code: MMs03760011
Type: Neutral
Formula: C15H11ClF3NO3
SMILES:   Clc1cc(OC)c2NC(OC(c2c1)(C#CC1CC1)C(F)(F)F)=O
InChI:   InChI=1/C15H11ClF3NO3/c1-22-11-7-9(16)6-10-12(11)20-13(21)23-14(10,15(17,18)19)5-4-8-2-3-8/h6-8H,2-3H2,1H3,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.704 g/mol  logS: -5.8313  SlogP: 4.81311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101518  Sterimol/B1: 2.94991  Sterimol/B2: 4.94502  Sterimol/B3: 4.95657
  Sterimol/B4: 6.24651  Sterimol/L: 15.2944 
 
 Surface and Volume Properties
  Accessible surface: 538.474  Positive charged surface: 262.646  Negative charged surface: 275.828  Volume: 274.75
  Hydrophobic surface: 322.812  Hydrophilic surface: 215.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.