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PUBCHEM-ZINC05685376

 MMsINC code: MMs03347119
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.815 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: 0.114226  Sterimol/B1: 3.48008  Sterimol/B2: 3.53961  Sterimol/B3: 4.25604
  Sterimol/B4: 4.9527  Sterimol/L: 15.1436 
 
 Surface and Volume Properties
  Accessible surface: 509.461  Positive charged surface: 324.402  Negative charged surface: 185.059  Volume: 280.375
  Hydrophobic surface: 414.095  Hydrophilic surface: 95.366
 
 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:


MMs03347118
PUBCHEM-ZINC05685376