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CHEMBRIDGE-ZINC03681004

 MMsINC code: MMs00754137
Type: Neutral
Formula: C13H20FNO
SMILES:   Fc1ccc(cc1)CC(NCCCOC)C
InChI:   InChI=1/C13H20FNO/c1-11(15-8-3-9-16-2)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.307 g/mol  logS: -2.15345  SlogP: 2.38277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970072  Sterimol/B1: 2.02619  Sterimol/B2: 3.49797  Sterimol/B3: 3.59294
  Sterimol/B4: 8.77028  Sterimol/L: 13.6001 
 
 Surface and Volume Properties
  Accessible surface: 487.688  Positive charged surface: 347.823  Negative charged surface: 139.865  Volume: 239.5
  Hydrophobic surface: 452.788  Hydrophilic surface: 34.9
 
 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


MMs00754138
CHEMBRIDGE-ZINC03681004