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CHEMBRIDGE-ZINC04869820

 MMsINC code: MMs00807217
Type: Ionized
Formula: C15H24NO3+
SMILES:   O1CC[NH+](CC1)CCOc1cc(OCCC)ccc1
InChI:   InChI=1/C15H23NO3/c1-2-9-18-14-4-3-5-15(13-14)19-12-8-16-6-10-17-11-7-16/h3-5,13H,2,6-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.1796  SlogP: 0.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555049  Sterimol/B1: 3.02539  Sterimol/B2: 3.70015  Sterimol/B3: 4.12011
  Sterimol/B4: 6.7296  Sterimol/L: 16.3454 
 
 Surface and Volume Properties
  Accessible surface: 559.838  Positive charged surface: 450.772  Negative charged surface: 109.066  Volume: 279.625
  Hydrophobic surface: 495.022  Hydrophilic surface: 64.816
 
 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:


MMs00807216
CHEMBRIDGE-ZINC04869820