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CHEMBRIDGE-ZINC04842853

 MMsINC code: MMs00800236
Type: Ionized
Formula: C17H28NO4+
SMILES:   O1CC[NH+](CC1)CCOCCOc1cc(OCCC)ccc1
InChI:   InChI=1/C17H27NO4/c1-2-9-21-16-4-3-5-17(15-16)22-14-13-20-12-8-18-6-10-19-11-7-18/h3-5,15H,2,6-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -2.32224  SlogP: 0.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942396  Sterimol/B1: 3.62537  Sterimol/B2: 3.78254  Sterimol/B3: 4.65992
  Sterimol/B4: 7.08642  Sterimol/L: 17.2287 
 
 Surface and Volume Properties
  Accessible surface: 645.389  Positive charged surface: 530.894  Negative charged surface: 114.495  Volume: 324.375
  Hydrophobic surface: 579.572  Hydrophilic surface: 65.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00800235
CHEMBRIDGE-ZINC04842853