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CHEMBRIDGE-ZINC04868627

 MMsINC code: MMs00806571
Type: Ionized
Formula: C17H28NO4+
SMILES:   O1CC[NH+](CC1)CCOCCOc1ccccc1OCCC
InChI:   InChI=1/C17H27NO4/c1-2-10-21-16-5-3-4-6-17(16)22-15-14-20-13-9-18-7-11-19-12-8-18/h3-6H,2,7-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8439 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: 0.14648  Sterimol/B1: 2.53907  Sterimol/B2: 4.63222  Sterimol/B3: 5.00561
  Sterimol/B4: 9.6075  Sterimol/L: 15.5907 
 
 Surface and Volume Properties
  Accessible surface: 635.473  Positive charged surface: 523.157  Negative charged surface: 112.316  Volume: 324.125
  Hydrophobic surface: 573.968  Hydrophilic surface: 61.505
 
 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:


MMs00806570
CHEMBRIDGE-ZINC04868627