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AURORAFEINCHEMIE-ZINC04043165

 MMsINC code: MMs00464175
Type: Neutral
Formula: C18H27NO2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCC=C)C1=O
InChI:   InChI=1/C18H27NO2/c1-4-8-19-11-14-13-9-15-12(2)6-5-7-18(15,3)10-16(13)21-17(14)20/h4,13-16,19H,1-2,5-11H2,3H3/t13-,14-,15+,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.65131  SlogP: 3.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732941  Sterimol/B1: 2.50886  Sterimol/B2: 3.56943  Sterimol/B3: 4.70167
  Sterimol/B4: 5.65052  Sterimol/L: 17.0757 
 
 Surface and Volume Properties
  Accessible surface: 536.869  Positive charged surface: 371.178  Negative charged surface: 165.691  Volume: 302.875
  Hydrophobic surface: 374.923  Hydrophilic surface: 161.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00464176
AURORAFEINCHEMIE-ZINC04043165