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PUBCHEM-ZINC02493502

 MMsINC code: MMs02889428
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCCN(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C14H23NO/c1-4-15(5-2)11-6-12-16-14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.66326  SlogP: 3.10572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373092  Sterimol/B1: 2.28775  Sterimol/B2: 2.46737  Sterimol/B3: 4.18197
  Sterimol/B4: 6.29638  Sterimol/L: 16.2053 
 
 Surface and Volume Properties
  Accessible surface: 512.701  Positive charged surface: 367.109  Negative charged surface: 145.592  Volume: 252.125
  Hydrophobic surface: 461.819  Hydrophilic surface: 50.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02889429
PUBCHEM-ZINC02493502