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LOPAC-ZINC03874895

 MMsINC code: MMs02126051
Type: Ionized
Formula: C16H25FNO+
SMILES:   Fc1c2c(CC([NH+](CCC)CCC)CC2)c(O)cc1
InChI:   InChI=1/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.38 g/mol  logS: -2.67004  SlogP: 2.09344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214725  Sterimol/B1: 2.2688  Sterimol/B2: 4.39245  Sterimol/B3: 4.54887
  Sterimol/B4: 8.83902  Sterimol/L: 13.74 
 
 Surface and Volume Properties
  Accessible surface: 531.994  Positive charged surface: 374.677  Negative charged surface: 157.317  Volume: 284.125
  Hydrophobic surface: 437.613  Hydrophilic surface: 94.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02126050
LOPAC-ZINC03874895