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CHEMBRIDGE-ZINC04989828

 MMsINC code: MMs00822116
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(CC[NH+]1CCCCC1)c1cc(OC)ccc1
InChI:   InChI=1/C14H21NO2/c1-16-13-6-5-7-14(12-13)17-11-10-15-8-3-2-4-9-15/h5-7,12H,2-4,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.11329  SlogP: 1.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884832  Sterimol/B1: 2.49653  Sterimol/B2: 3.57368  Sterimol/B3: 4.28543
  Sterimol/B4: 6.18813  Sterimol/L: 14.5491 
 
 Surface and Volume Properties
  Accessible surface: 499.721  Positive charged surface: 406.589  Negative charged surface: 93.1315  Volume: 255.125
  Hydrophobic surface: 469.949  Hydrophilic surface: 29.772
 
 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:


MMs00822115
CHEMBRIDGE-ZINC04989828