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NCID-ZINC01688170

 MMsINC code: MMs02320764
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1CC[NH3+]
InChI:   InChI=1/C11H17NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6-7,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.23802  SlogP: 0.49677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12919  Sterimol/B1: 2.85624  Sterimol/B2: 3.4429  Sterimol/B3: 3.58891
  Sterimol/B4: 6.36387  Sterimol/L: 13.1262 
 
 Surface and Volume Properties
  Accessible surface: 450.115  Positive charged surface: 402.283  Negative charged surface: 47.8314  Volume: 219.375
  Hydrophobic surface: 357.799  Hydrophilic surface: 92.316
 
 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:


MMs02320763
NCID-ZINC01688170