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CHEMBRIDGE-ZINC04868703

 MMsINC code: MMs00806625
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1CC[NH+](CC1)CCCCOc1cc(OCCC)ccc1
InChI:   InChI=1/C17H27NO3/c1-2-11-20-16-6-5-7-17(15-16)21-12-4-3-8-18-9-13-19-14-10-18/h5-7,15H,2-4,8-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.58314  SlogP: 1.5495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171358  Sterimol/B1: 2.72948  Sterimol/B2: 3.20973  Sterimol/B3: 3.21204
  Sterimol/B4: 5.69672  Sterimol/L: 21.4446 
 
 Surface and Volume Properties
  Accessible surface: 624.725  Positive charged surface: 502.083  Negative charged surface: 122.642  Volume: 317.875
  Hydrophobic surface: 555.277  Hydrophilic surface: 69.448
 
 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:


MMs00806624
CHEMBRIDGE-ZINC04868703