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CHEMBRIDGE-ZINC04997182

 MMsINC code: MMs00824302
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(C)c1cc(OC)c(OC)cc1C[NH2+]C(CC)CC
InChI:   InChI=1/C15H25NO3/c1-6-12(7-2)16-10-11-8-14(18-4)15(19-5)9-13(11)17-3/h8-9,12,16H,6-7,10H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.31009  SlogP: 2.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120203  Sterimol/B1: 2.34642  Sterimol/B2: 4.04854  Sterimol/B3: 6.1005
  Sterimol/B4: 6.70829  Sterimol/L: 15.0027 
 
 Surface and Volume Properties
  Accessible surface: 557.573  Positive charged surface: 471.695  Negative charged surface: 85.8786  Volume: 290.375
  Hydrophobic surface: 491.573  Hydrophilic surface: 66
 
 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:


MMs00824301
CHEMBRIDGE-ZINC04997182