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CHEMBRIDGE-ZINC03681005

 MMsINC code: MMs00754139
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3121 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: 0.100246  Sterimol/B1: 2.01485  Sterimol/B2: 3.37487  Sterimol/B3: 3.6736
  Sterimol/B4: 8.77359  Sterimol/L: 13.6036 
 
 Surface and Volume Properties
  Accessible surface: 485.75  Positive charged surface: 350.191  Negative charged surface: 135.559  Volume: 240.125
  Hydrophobic surface: 445.375  Hydrophilic surface: 40.375
 
 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


MMs00754140
CHEMBRIDGE-ZINC03681005