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CHEMBRIDGE-ZINC04869070

 MMsINC code: MMs00806932
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(OCCC)ccc1)C
InChI:   InChI=1/C17H27NO3/c1-4-9-19-16-6-5-7-17(11-16)20-10-8-18-12-14(2)21-15(3)13-18/h5-7,11,14-15H,4,8-10,12-13H2,1-3H3/p+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.83402  SlogP: 1.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849463  Sterimol/B1: 3.20339  Sterimol/B2: 4.39689  Sterimol/B3: 4.46503
  Sterimol/B4: 7.12875  Sterimol/L: 17.2805 
 
 Surface and Volume Properties
  Accessible surface: 619.333  Positive charged surface: 476.549  Negative charged surface: 142.784  Volume: 317.375
  Hydrophobic surface: 527.134  Hydrophilic surface: 92.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00806931
CHEMBRIDGE-ZINC04869070