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CHEMBRIDGE-ZINC04842346

 MMsINC code: MMs00799647
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CCC)c1ccccc1OCC[NH+]1CCCCC1
InChI:   InChI=1/C16H25NO2/c1-2-13-18-15-8-4-5-9-16(15)19-14-12-17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.64227  SlogP: 1.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187058  Sterimol/B1: 1.969  Sterimol/B2: 2.75479  Sterimol/B3: 5.0393
  Sterimol/B4: 9.5925  Sterimol/L: 12.8322 
 
 Surface and Volume Properties
  Accessible surface: 506.679  Positive charged surface: 392.72  Negative charged surface: 113.959  Volume: 292.125
  Hydrophobic surface: 459.442  Hydrophilic surface: 47.237
 
 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:


MMs00799646
CHEMBRIDGE-ZINC04842346