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CHEMBRIDGE-ZINC03000777

 MMsINC code: MMs00749554
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(CCCC[NH2+]CCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C17H27NO3/c1-4-7-15-14-16(20-3)8-9-17(15)21-12-6-5-10-18-11-13-19-2/h4,8-9,14,18H,1,5-7,10-13H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.93253  SlogP: 1.79247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308714  Sterimol/B1: 2.37133  Sterimol/B2: 3.62282  Sterimol/B3: 4.39822
  Sterimol/B4: 7.45296  Sterimol/L: 19.465 
 
 Surface and Volume Properties
  Accessible surface: 646.452  Positive charged surface: 538.766  Negative charged surface: 107.685  Volume: 322.75
  Hydrophobic surface: 553.839  Hydrophilic surface: 92.613
 
 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:


MMs00749553
CHEMBRIDGE-ZINC03000777