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PUBCHEM-ZINC05470940

 MMsINC code: MMs03279144
Type: Ionized
Formula: C17H24NO3+
SMILES:   O1c2c(ccc(OCCC[NH+](CC)CC)c2)C(=CC1=O)C
InChI:   InChI=1/C17H23NO3/c1-4-18(5-2)9-6-10-20-14-7-8-15-13(3)11-17(19)21-16(15)12-14/h7-8,11-12H,4-6,9-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -3.88147  SlogP: 1.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417163  Sterimol/B1: 2.15368  Sterimol/B2: 2.33913  Sterimol/B3: 5.16744
  Sterimol/B4: 6.18918  Sterimol/L: 17.5103 
 
 Surface and Volume Properties
  Accessible surface: 583.726  Positive charged surface: 400.344  Negative charged surface: 183.382  Volume: 301.875
  Hydrophobic surface: 451.452  Hydrophilic surface: 132.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03279143
PUBCHEM-ZINC05470940