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NCID-ZINC01626864

MMsINC code: MMs02273197

Type: Neutral
Formula: C16H21NO2
SMILES:   O(C(=O)Cc1c2c([nH]c1)cccc2)CCCCCC
InChI:   InChI=1/C16H21NO2/c1-2-3-4-7-10-19-16(18)11-13-12-17-15-9-6-5-8-14(13)15/h5-6,8-9,12,17H,2-4,7,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -4.19262  SlogP: 3.83387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345835  Sterimol/B1: 3.04196  Sterimol/B2: 3.59913  Sterimol/B3: 4.36815
  Sterimol/B4: 5.05473  Sterimol/L: 18.5212 
 
 Surface and Volume Properties
  Accessible surface: 553.09  Positive charged surface: 382.508  Negative charged surface: 166.965  Volume: 274.625
  Hydrophobic surface: 453.662  Hydrophilic surface: 99.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.