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PUBCHEM-ZINC05907265

 MMsINC code: MMs03439121
Type: Neutral
Formula: C11H15ClFN
SMILES:   Clc1cccc(F)c1CNC(CC)C
InChI:   InChI=1/C11H15ClFN/c1-3-8(2)14-7-9-10(12)5-4-6-11(9)13/h4-6,8,14H,3,7H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.699 g/mol  logS: -3.01084  SlogP: 3.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850199  Sterimol/B1: 2.06545  Sterimol/B2: 2.76346  Sterimol/B3: 3.61949
  Sterimol/B4: 6.72497  Sterimol/L: 12.2752 
 
 Surface and Volume Properties
  Accessible surface: 420.466  Positive charged surface: 243.026  Negative charged surface: 177.44  Volume: 209.625
  Hydrophobic surface: 367.731  Hydrophilic surface: 52.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03439122
PUBCHEM-ZINC05907265