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ENAMINE-ZINC03444777

 MMsINC code: MMs01446578
Type: Neutral
Formula: C19H29NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C19H29NO4/c1-12(16(21)20-15-4-2-3-5-15)24-17(22)18-7-13-6-14(8-18)10-19(23,9-13)11-18/h12-15,23H,2-11H2,1H3,(H,20,21)/t12-,13-,14+,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=62.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.00616  SlogP: 2.3082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665953  Sterimol/B1: 2.07732  Sterimol/B2: 3.74936  Sterimol/B3: 3.9852
  Sterimol/B4: 6.96905  Sterimol/L: 17.4748 
 
 Surface and Volume Properties
  Accessible surface: 593.633  Positive charged surface: 444.118  Negative charged surface: 149.515  Volume: 327.875
  Hydrophobic surface: 475.701  Hydrophilic surface: 117.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.