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ENAMINE-ZINC05044058

 MMsINC code: MMs01578386
Type: Neutral
Formula: C18H27NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C18H27NO4/c20-15(19-14-3-1-2-4-14)10-23-16(21)17-6-12-5-13(7-17)9-18(22,8-12)11-17/h12-14,22H,1-11H2,(H,19,20)/t12-,13+,17+,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -2.67895  SlogP: 1.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05813  Sterimol/B1: 2.78142  Sterimol/B2: 3.30888  Sterimol/B3: 4.52183
  Sterimol/B4: 5.221  Sterimol/L: 17.5984 
 
 Surface and Volume Properties
  Accessible surface: 580.589  Positive charged surface: 444.057  Negative charged surface: 136.532  Volume: 312.25
  Hydrophobic surface: 468.387  Hydrophilic surface: 112.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.