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CHEMBRIDGE-ZINC02987977

MMsINC code: MMs00746515

Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC)c1ccccc1C(=O)NC(CCCC(C)C)C
InChI:   InChI=1/C17H27NO2/c1-5-20-16-12-7-6-11-15(16)17(19)18-14(4)10-8-9-13(2)3/h6-7,11-14H,5,8-10H2,1-4H3,(H,18,19)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -4.82567  SlogP: 4.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150668  Sterimol/B1: 2.44475  Sterimol/B2: 3.69183  Sterimol/B3: 6.54704
  Sterimol/B4: 6.73044  Sterimol/L: 16.0607 
 
 Surface and Volume Properties
  Accessible surface: 590.98  Positive charged surface: 418.911  Negative charged surface: 172.07  Volume: 308.125
  Hydrophobic surface: 481.443  Hydrophilic surface: 109.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.