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CHEMBRIDGE-ZINC02845670

MMsINC code: MMs00725726

Type: Neutral
Formula: C16H23NO2
SMILES:   O(CCCCN1CCCCC1)c1ccc(cc1)C=O
InChI:   InChI=1/C16H23NO2/c18-14-15-6-8-16(9-7-15)19-13-5-4-12-17-10-2-1-3-11-17/h6-9,14H,1-5,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.49695  SlogP: 3.144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240581  Sterimol/B1: 2.92145  Sterimol/B2: 3.10986  Sterimol/B3: 3.52586
  Sterimol/B4: 4.90122  Sterimol/L: 18.3407 
 
 Surface and Volume Properties
  Accessible surface: 549.195  Positive charged surface: 410.598  Negative charged surface: 138.597  Volume: 278.875
  Hydrophobic surface: 479.404  Hydrophilic surface: 69.791
 
 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


MMs00725727
CHEMBRIDGE-ZINC02845670