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PUBCHEM-ZINC01442837

 MMsINC code: MMs02806132
Type: Ionized
Formula: C10H15N2O3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C(=[NH2+])N
InChI:   InChI=1/C10H14N2O3/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -1.96451  SlogP: -0.8232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103118  Sterimol/B1: 3.03888  Sterimol/B2: 3.19856  Sterimol/B3: 3.51392
  Sterimol/B4: 6.24638  Sterimol/L: 12.0402 
 
 Surface and Volume Properties
  Accessible surface: 422.732  Positive charged surface: 362.581  Negative charged surface: 60.1504  Volume: 204.75
  Hydrophobic surface: 298.392  Hydrophilic surface: 124.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs02806131
PUBCHEM-ZINC01442837