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CHEMBRIDGE-ZINC02178113

 MMsINC code: MMs00703520
Type: Ionized
Formula: C12H18ClFNO+
SMILES:   Clc1cccc(F)c1C[NH2+]CCCOCC
InChI:   InChI=1/C12H17ClFNO/c1-2-16-8-4-7-15-9-10-11(13)5-3-6-12(10)14/h3,5-6,15H,2,4,7-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.733 g/mol  logS: -2.80188  SlogP: 2.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476818  Sterimol/B1: 2.55511  Sterimol/B2: 3.47085  Sterimol/B3: 4.35484
  Sterimol/B4: 4.53432  Sterimol/L: 17.0108 
 
 Surface and Volume Properties
  Accessible surface: 501.803  Positive charged surface: 329.559  Negative charged surface: 172.244  Volume: 241.75
  Hydrophobic surface: 447.126  Hydrophilic surface: 54.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00703519
CHEMBRIDGE-ZINC02178113