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CHEMBRIDGE-ZINC03003160

 MMsINC code: MMs00751061
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CCC[NH2+]CCCOC)c1cc(OCC)ccc1
InChI:   InChI=1/C15H25NO3/c1-3-18-14-7-4-8-15(13-14)19-12-6-10-16-9-5-11-17-2/h4,7-8,13,16H,3,5-6,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.10158  SlogP: 1.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104865  Sterimol/B1: 2.10447  Sterimol/B2: 2.38999  Sterimol/B3: 2.39354
  Sterimol/B4: 6.65162  Sterimol/L: 22.4455 
 
 Surface and Volume Properties
  Accessible surface: 614.516  Positive charged surface: 499.543  Negative charged surface: 114.973  Volume: 292
  Hydrophobic surface: 539.458  Hydrophilic surface: 75.058
 
 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:


MMs00751060
CHEMBRIDGE-ZINC03003160