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PUBCHEM-ZINC04680643

 MMsINC code: MMs03154875
Type: Neutral
Formula: C14H23NO2
SMILES:   O(C)c1cc(OC)ccc1CN(CCCC)C
InChI:   InChI=1/C14H23NO2/c1-5-6-9-15(2)11-12-7-8-13(16-3)10-14(12)17-4/h7-8,10H,5-6,9,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.40129  SlogP: 3.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684567  Sterimol/B1: 2.15401  Sterimol/B2: 4.10658  Sterimol/B3: 4.52639
  Sterimol/B4: 5.53008  Sterimol/L: 16.6714 
 
 Surface and Volume Properties
  Accessible surface: 513.682  Positive charged surface: 434.286  Negative charged surface: 79.3962  Volume: 260
  Hydrophobic surface: 472.563  Hydrophilic surface: 41.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03154876
PUBCHEM-ZINC04680643