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CHEMBRIDGE-ZINC04869037

 MMsINC code: MMs00806906
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C(C)C)c1cc(OCC[NH+]2CCCCC2)ccc1
InChI:   InChI=1/C16H25NO2/c1-14(2)19-16-8-6-7-15(13-16)18-12-11-17-9-4-3-5-10-17/h6-8,13-14H,3-5,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.76771  SlogP: 1.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110559  Sterimol/B1: 2.2779  Sterimol/B2: 3.07871  Sterimol/B3: 5.60949
  Sterimol/B4: 7.32496  Sterimol/L: 14.4628 
 
 Surface and Volume Properties
  Accessible surface: 566.416  Positive charged surface: 439.068  Negative charged surface: 127.348  Volume: 288.625
  Hydrophobic surface: 502.486  Hydrophilic surface: 63.93
 
 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:


MMs00806905
CHEMBRIDGE-ZINC04869037