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PUBCHEM-ZINC01846258

 MMsINC code: MMs02824078
Type: Neutral
Formula: C17H26FNO2
SMILES:   Fc1ccc(cc1)CNC(C(C)C)CCCCCC(O)=O
InChI:   InChI=1/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.398 g/mol  logS: -3.1494  SlogP: 4.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752597  Sterimol/B1: 2.36474  Sterimol/B2: 2.67764  Sterimol/B3: 4.10142
  Sterimol/B4: 10.1846  Sterimol/L: 16.3646 
 
 Surface and Volume Properties
  Accessible surface: 587.315  Positive charged surface: 381.403  Negative charged surface: 205.911  Volume: 305.875
  Hydrophobic surface: 438.088  Hydrophilic surface: 149.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.