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PUBCHEM-ZINC01442864

 MMsINC code: MMs02806150
Type: Ionized
Formula: C10H15N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=[NH2+])N
InChI:   InChI=1/C10H14N2O3/c1-13-7-4-6(10(11)12)5-8(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)=54.2771 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: 0.108939  Sterimol/B1: 2.22503  Sterimol/B2: 2.32439  Sterimol/B3: 3.69215
  Sterimol/B4: 9.50768  Sterimol/L: 11.9487 
 
 Surface and Volume Properties
  Accessible surface: 442.197  Positive charged surface: 385.097  Negative charged surface: 57.1001  Volume: 205.625
  Hydrophobic surface: 299.645  Hydrophilic surface: 142.552
 
 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:


MMs02806149
PUBCHEM-ZINC01442864