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PUBCHEM-ZINC06021886

 MMsINC code: MMs03497086
Type: Neutral
Formula: C22H34N2O5
SMILES:   O1CC2N(CCC2)C(=O)C(C\C=C/CCCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C22H34N2O5/c25-16-22(11-5-6-12-22)23-19(26)14-17-8-3-1-2-4-10-20(27)29-15-18-9-7-13-24(18)21(17)28/h1,3,17-18,25H,2,4-16H2,(H,23,26)/b3-1-/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.523 g/mol  logS: -1.99766  SlogP: 2.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149648  Sterimol/B1: 2.82769  Sterimol/B2: 4.57065  Sterimol/B3: 6.27862
  Sterimol/B4: 7.53272  Sterimol/L: 14.1512 
 
 Surface and Volume Properties
  Accessible surface: 630.007  Positive charged surface: 475.23  Negative charged surface: 154.777  Volume: 398.5
  Hydrophobic surface: 504.34  Hydrophilic surface: 125.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.