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PUBCHEM-ZINC06483718

 MMsINC code: MMs03760014
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-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2983 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: 0.0777447  Sterimol/B1: 2.63416  Sterimol/B2: 4.49893  Sterimol/B3: 5.01546
  Sterimol/B4: 6.40586  Sterimol/L: 15.2034 
 
 Surface and Volume Properties
  Accessible surface: 536.115  Positive charged surface: 260.94  Negative charged surface: 275.175  Volume: 275
  Hydrophobic surface: 323.676  Hydrophilic surface: 212.439
 
 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.