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CHEMBRIDGE-ZINC03461587

 MMsINC code: MMs00753361
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CCC[NH2+]CCCC)c1cc(OCC)ccc1
InChI:   InChI=1/C15H25NO2/c1-3-5-10-16-11-7-12-18-15-9-6-8-14(13-15)17-4-2/h6,8-9,13,16H,3-5,7,10-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.80137  SlogP: 2.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116277  Sterimol/B1: 2.38161  Sterimol/B2: 2.39462  Sterimol/B3: 3.02525
  Sterimol/B4: 5.7631  Sterimol/L: 21.554 
 
 Surface and Volume Properties
  Accessible surface: 591.246  Positive charged surface: 458.992  Negative charged surface: 132.254  Volume: 284.125
  Hydrophobic surface: 503.503  Hydrophilic surface: 87.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00753360
CHEMBRIDGE-ZINC03461587