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PUBCHEM-ZINC06092946

 MMsINC code: MMs03539138
Type: Ionized
Formula: C9H12ClFN+
SMILES:   Clc1ccc(cc1)CC([NH3+])CF
InChI:   InChI=1/C9H11ClFN/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5-6,12H2/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.653 g/mol  logS: -2.14486  SlogP: 1.46247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138646  Sterimol/B1: 2.42752  Sterimol/B2: 3.07625  Sterimol/B3: 3.33183
  Sterimol/B4: 4.79143  Sterimol/L: 12.5186 
 
 Surface and Volume Properties
  Accessible surface: 381.094  Positive charged surface: 219.42  Negative charged surface: 161.675  Volume: 178.375
  Hydrophobic surface: 298.037  Hydrophilic surface: 83.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03539137
PUBCHEM-ZINC06092946