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CHEMBRIDGE-ZINC02837602

 MMsINC code: MMs00723253
Type: Ionized
Formula: C17H19FNO2-
SMILES:   Fc1ccc(cc1)-c1n(CCCC)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C17H20FNO2/c1-2-3-12-19-15(9-11-17(20)21)8-10-16(19)13-4-6-14(18)7-5-13/h4-8,10H,2-3,9,11-12H2,1H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.342 g/mol  logS: -3.78263  SlogP: 3.04317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127288  Sterimol/B1: 2.46181  Sterimol/B2: 3.21827  Sterimol/B3: 3.65978
  Sterimol/B4: 9.21084  Sterimol/L: 15.1444 
 
 Surface and Volume Properties
  Accessible surface: 543.469  Positive charged surface: 314.828  Negative charged surface: 228.641  Volume: 285.875
  Hydrophobic surface: 423.78  Hydrophilic surface: 119.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00723252
CHEMBRIDGE-ZINC02837602