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CHEMBLOCK-ZINC04593487

 MMsINC code: MMs00559984
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1cc(OC)c(OC)cc1C[NH2+]C
InChI:   InChI=1/C11H17NO3/c1-12-7-8-5-10(14-3)11(15-4)6-9(8)13-2/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)=47.7854 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: 0.0511867  Sterimol/B1: 2.48989  Sterimol/B2: 3.23156  Sterimol/B3: 4.75829
  Sterimol/B4: 5.7427  Sterimol/L: 12.8506 
 
 Surface and Volume Properties
  Accessible surface: 465.286  Positive charged surface: 427.618  Negative charged surface: 37.6677  Volume: 220.875
  Hydrophobic surface: 398.002  Hydrophilic surface: 67.284
 
 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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Parent related molecule:


MMs00559983
CHEMBLOCK-ZINC04593487