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CHEMBRIDGE-ZINC04978379

 MMsINC code: MMs00817109
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(C)c1cc(cc(OC)c1O)C[NH+]1CCCCCC1
InChI:   InChI=1/C15H23NO3/c1-18-13-9-12(10-14(19-2)15(13)17)11-16-7-5-3-4-6-8-16/h9-10,17H,3-8,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -1.92667  SlogP: 1.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165053  Sterimol/B1: 2.43564  Sterimol/B2: 4.00768  Sterimol/B3: 4.05202
  Sterimol/B4: 8.85677  Sterimol/L: 13.1889 
 
 Surface and Volume Properties
  Accessible surface: 514.743  Positive charged surface: 444.356  Negative charged surface: 70.3871  Volume: 278
  Hydrophobic surface: 446.812  Hydrophilic surface: 67.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00817108
CHEMBRIDGE-ZINC04978379