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PUBCHEM-ZINC05126892

 MMsINC code: MMs03206044
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(CC[NH2+]CC(O)C)c1c(cccc1C)C
InChI:   InChI=1/C13H21NO2/c1-10-5-4-6-11(2)13(10)16-8-7-14-9-12(3)15/h4-6,12,14-15H,7-9H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -1.62342  SlogP: 0.62644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048064  Sterimol/B1: 2.56016  Sterimol/B2: 2.83058  Sterimol/B3: 3.1794
  Sterimol/B4: 6.31587  Sterimol/L: 14.3535 
 
 Surface and Volume Properties
  Accessible surface: 477.88  Positive charged surface: 354.246  Negative charged surface: 123.634  Volume: 247.375
  Hydrophobic surface: 402.792  Hydrophilic surface: 75.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03206043
PUBCHEM-ZINC05126892