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PUBCHEM-ZINC05114077

 MMsINC code: MMs03202157
Type: Ionized
Formula: C11H18NO2+
SMILES:   OC1=CCC2C(CCCC([NH3+])C2)C1=O
InChI:   InChI=1/C11H17NO2/c12-8-2-1-3-9-7(6-8)4-5-10(13)11(9)14/h5,7-9,13H,1-4,6,12H2/p+1/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -0.58825  SlogP: 0.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191699  Sterimol/B1: 2.37693  Sterimol/B2: 2.51473  Sterimol/B3: 4.61691
  Sterimol/B4: 5.54327  Sterimol/L: 11.7189 
 
 Surface and Volume Properties
  Accessible surface: 387.161  Positive charged surface: 294.469  Negative charged surface: 92.6918  Volume: 200
  Hydrophobic surface: 218.744  Hydrophilic surface: 168.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03202154
PUBCHEM-ZINC05114077