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CHEMBRIDGE-ZINC03002164

 MMsINC code: MMs00750541
Type: Ionized
Formula: C16H26NO3+
SMILES:   O(CCC[NH2+]CCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C16H25NO3/c1-4-6-14-13-15(19-3)7-8-16(14)20-11-5-9-17-10-12-18-2/h4,7-8,13,17H,1,5-6,9-12H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.73076  SlogP: 1.40237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373076  Sterimol/B1: 2.3736  Sterimol/B2: 4.58507  Sterimol/B3: 5.1597
  Sterimol/B4: 5.51901  Sterimol/L: 18.7603 
 
 Surface and Volume Properties
  Accessible surface: 619.403  Positive charged surface: 513.337  Negative charged surface: 106.066  Volume: 303.5
  Hydrophobic surface: 529.581  Hydrophilic surface: 89.822
 
 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:


MMs00750540
CHEMBRIDGE-ZINC03002164