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PUBCHEM-ZINC02040596

 MMsINC code: MMs02862760
Type: Ionized
Formula: C16H25FNO2+
SMILES:   Fc1ccc(cc1)C(OCCC[NH+](CCC)CCC)=O
InChI:   InChI=1/C16H24FNO2/c1-3-10-18(11-4-2)12-5-13-20-16(19)14-6-8-15(17)9-7-14/h6-9H,3-5,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.379 g/mol  logS: -3.19482  SlogP: 2.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654685  Sterimol/B1: 2.19613  Sterimol/B2: 2.67114  Sterimol/B3: 4.50788
  Sterimol/B4: 8.5421  Sterimol/L: 16.9579 
 
 Surface and Volume Properties
  Accessible surface: 595.163  Positive charged surface: 404.449  Negative charged surface: 190.714  Volume: 299.75
  Hydrophobic surface: 501.209  Hydrophilic surface: 93.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02862759
PUBCHEM-ZINC02040596