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NCID-ZINC05104528

 MMsINC code: MMs02440852
Type: Neutral
Formula: C22H36O5
SMILES:   O1C23C(CC(C1)C(O)(C(C)C)C2O)C1(C(CC3)C(CCC1)(C(OC)=O)C)C
InChI:   InChI=1/C22H36O5/c1-13(2)22(25)14-11-16-19(3)8-6-9-20(4,18(24)26-5)15(19)7-10-21(16,17(22)23)27-12-14/h13-17,23,25H,6-12H2,1-5H3/t14-,15-,16-,17+,19-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -3.67869  SlogP: 2.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184208  Sterimol/B1: 3.50031  Sterimol/B2: 3.96438  Sterimol/B3: 4.81133
  Sterimol/B4: 5.59596  Sterimol/L: 15.7497 
 
 Surface and Volume Properties
  Accessible surface: 557.526  Positive charged surface: 436.229  Negative charged surface: 121.297  Volume: 373.625
  Hydrophobic surface: 436.56  Hydrophilic surface: 120.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.