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PUBCHEM-ZINC06491910

 MMsINC code: MMs03765544
Type: Ionized
Formula: C16H21FNO2+
SMILES:   FCC([NH2+]CC(O)COc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C16H20FNO2/c1-12(9-17)18-10-14(19)11-20-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,12,14,18-19H,9-11H2,1H3/p+1/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.347 g/mol  logS: -3.50405  SlogP: 1.5009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0359925  Sterimol/B1: 2.22475  Sterimol/B2: 4.41638  Sterimol/B3: 4.57811
  Sterimol/B4: 5.73586  Sterimol/L: 16.8419 
 
 Surface and Volume Properties
  Accessible surface: 543.305  Positive charged surface: 349.201  Negative charged surface: 182.59  Volume: 279.125
  Hydrophobic surface: 448.583  Hydrophilic surface: 94.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03765543
PUBCHEM-ZINC06491910