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CHEMBRIDGE-ZINC04870339

 MMsINC code: MMs00807672
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(CCC[NH+]1CC(CCC1)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C17H25NO2/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -2.77872  SlogP: 1.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290367  Sterimol/B1: 2.23331  Sterimol/B2: 3.34262  Sterimol/B3: 4.38148
  Sterimol/B4: 5.23209  Sterimol/L: 19.0231 
 
 Surface and Volume Properties
  Accessible surface: 574.344  Positive charged surface: 422.984  Negative charged surface: 151.36  Volume: 301.875
  Hydrophobic surface: 491.059  Hydrophilic surface: 83.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00807671
CHEMBRIDGE-ZINC04870339