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PUBCHEM-ZINC05114083

 MMsINC code: MMs03202170
Type: Ionized
Formula: C11H18NO2+
SMILES:   OC1=C2C(CC([NH3+])CCC2)CCC1=O
InChI:   InChI=1/C11H17NO2/c12-8-2-1-3-9-7(6-8)4-5-10(13)11(9)14/h7-8,14H,1-6,12H2/p+1/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -0.40343  SlogP: 0.9621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107654  Sterimol/B1: 2.50214  Sterimol/B2: 2.51872  Sterimol/B3: 3.60853
  Sterimol/B4: 6.09933  Sterimol/L: 11.716 
 
 Surface and Volume Properties
  Accessible surface: 394.478  Positive charged surface: 310.677  Negative charged surface: 83.8011  Volume: 198
  Hydrophobic surface: 245.257  Hydrophilic surface: 149.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03202168
PUBCHEM-ZINC05114083