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PUBCHEM-ZINC06614107

 MMsINC code: MMs03819237
Type: Neutral
Formula: C22H38N2O4
SMILES:   OCC1(NC(=O)CC(CC=C)C(=O)NC(CC2CCCCC2)CO)CCCC1
InChI:   InChI=1/C22H38N2O4/c1-2-8-18(14-20(27)24-22(16-26)11-6-7-12-22)21(28)23-19(15-25)13-17-9-4-3-5-10-17/h2,17-19,25-26H,1,3-16H2,(H,23,28)(H,24,27)/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=66.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.556 g/mol  logS: -4.13301  SlogP: 2.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065444  Sterimol/B1: 2.44106  Sterimol/B2: 2.79511  Sterimol/B3: 4.44667
  Sterimol/B4: 9.40237  Sterimol/L: 17.8615 
 
 Surface and Volume Properties
  Accessible surface: 700.313  Positive charged surface: 544.274  Negative charged surface: 156.039  Volume: 409.25
  Hydrophobic surface: 546.862  Hydrophilic surface: 153.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.