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PUBCHEM-ZINC03734382

 MMsINC code: MMs03062886
Type: Neutral
Formula: C12H13ClF3N
SMILES:   Clc1ccc(cc1C(F)(F)F)C1NCCC1C
InChI:   InChI=1/C12H13ClF3N/c1-7-4-5-17-11(7)8-2-3-10(13)9(6-8)12(14,15)16/h2-3,6-7,11,17H,4-5H2,1H3/t7-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.69 g/mol  logS: -3.67037  SlogP: 4.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119525  Sterimol/B1: 2.14526  Sterimol/B2: 2.39678  Sterimol/B3: 4.20763
  Sterimol/B4: 6.40204  Sterimol/L: 12.0007 
 
 Surface and Volume Properties
  Accessible surface: 441.109  Positive charged surface: 216.706  Negative charged surface: 224.402  Volume: 223.25
  Hydrophobic surface: 300.076  Hydrophilic surface: 141.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062887
PUBCHEM-ZINC03734382