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PUBCHEM-ZINC05858091

 MMsINC code: MMs03420879
Type: Neutral
Formula: C22H33NO5
SMILES:   O1C23C1C(O)C(CC2(C1C(C2CCC(OC(=O)C)C2(CC1)C)CC3)C)C(=O)N
InChI:   InChI=1/C22H33NO5/c1-11(24)27-16-5-4-14-12-6-9-22-18(28-22)17(25)13(19(23)26)10-21(22,3)15(12)7-8-20(14,16)2/h12-18,25H,4-10H2,1-3H3,(H2,23,26)/t12-,13+,14-,15-,16+,17+,18-,20+,21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=148.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.508 g/mol  logS: -3.54989  SlogP: 2.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198916  Sterimol/B1: 2.4107  Sterimol/B2: 3.86203  Sterimol/B3: 4.75568
  Sterimol/B4: 7.35181  Sterimol/L: 15.0844 
 
 Surface and Volume Properties
  Accessible surface: 584.556  Positive charged surface: 412.46  Negative charged surface: 172.096  Volume: 371.125
  Hydrophobic surface: 398.288  Hydrophilic surface: 186.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.