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ENAMINE-ZINC03886959

 MMsINC code: MMs01528262
Type: Neutral
Formula: C11H18NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH2+]C
InChI:   InChI=1/C11H17NO3/c1-12-7-8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6,12H,7H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.25213  SlogP: 0.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560851  Sterimol/B1: 2.38298  Sterimol/B2: 3.31252  Sterimol/B3: 3.96316
  Sterimol/B4: 5.24738  Sterimol/L: 13.1928 
 
 Surface and Volume Properties
  Accessible surface: 441.322  Positive charged surface: 399.809  Negative charged surface: 41.513  Volume: 220.25
  Hydrophobic surface: 378.071  Hydrophilic surface: 63.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01528263
ENAMINE-ZINC03886959