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PUBCHEM-ZINC05685372

 MMsINC code: MMs03347114
Type: Ionized
Formula: C17H20NO3-
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C17H21NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.96096  SlogP: 1.39397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116052  Sterimol/B1: 3.55175  Sterimol/B2: 3.72973  Sterimol/B3: 4.28899
  Sterimol/B4: 4.57127  Sterimol/L: 14.8299 
 
 Surface and Volume Properties
  Accessible surface: 505.999  Positive charged surface: 332.117  Negative charged surface: 173.883  Volume: 281.25
  Hydrophobic surface: 417.67  Hydrophilic surface: 88.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03347113
PUBCHEM-ZINC05685372