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PUBCHEM-ZINC00056657

 MMsINC code: MMs02630707
Type: Ionized
Formula: C8H13N2O2+
SMILES:   OCc1c[nH+]c(C)c([O-])c1C[NH3+]
InChI:   InChI=1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: 0.27421  SlogP: -0.28008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564298  Sterimol/B1: 2.58131  Sterimol/B2: 2.69442  Sterimol/B3: 4.17926
  Sterimol/B4: 5.28869  Sterimol/L: 10.1607 
 
 Surface and Volume Properties
  Accessible surface: 367.596  Positive charged surface: 286.615  Negative charged surface: 80.9814  Volume: 165.375
  Hydrophobic surface: 177.774  Hydrophilic surface: 189.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02630706
PUBCHEM-ZINC00056657