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PUBCHEM-ZINC03633763

 MMsINC code: MMs03028542
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)CC([NH3+])CCCC
InChI:   InChI=1/C15H25NO3/c1-5-6-7-12(16)8-11-9-13(17-2)15(19-4)14(10-11)18-3/h9-10,12H,5-8,16H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.79744  SlogP: 2.05557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501769  Sterimol/B1: 2.7113  Sterimol/B2: 3.96906  Sterimol/B3: 5.75433
  Sterimol/B4: 5.87212  Sterimol/L: 17.2174 
 
 Surface and Volume Properties
  Accessible surface: 564.178  Positive charged surface: 490.132  Negative charged surface: 74.0457  Volume: 289.625
  Hydrophobic surface: 473.387  Hydrophilic surface: 90.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03028541
PUBCHEM-ZINC03633763