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CHEMDIV-ZINC03904975

 MMsINC code: MMs00918855
Type: Ionized
Formula: C17H25FNO2+
SMILES:   Fc1ccc(cc1)C(OC(C[NH+]1C(CCCC1C)C)C)=O
InChI:   InChI=1/C17H24FNO2/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15/h7-10,12-14H,4-6,11H2,1-3H3/p+1/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.39 g/mol  logS: -3.67087  SlogP: 2.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12803  Sterimol/B1: 3.4658  Sterimol/B2: 4.34911  Sterimol/B3: 4.40094
  Sterimol/B4: 5.78701  Sterimol/L: 14.7357 
 
 Surface and Volume Properties
  Accessible surface: 541.496  Positive charged surface: 352.53  Negative charged surface: 188.966  Volume: 305.125
  Hydrophobic surface: 461.112  Hydrophilic surface: 80.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00918854
CHEMDIV-ZINC03904975