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NCID-ZINC05500307

 MMsINC code: MMs02468531
Type: Neutral
Formula: C22H32O6
SMILES:   O1C(=O)C(C2C3C(C4OC3C1(CCC(O)C(C4)=C)C)C(OC(=O)C)(CC2)C)C
InChI:   InChI=1/C22H32O6/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(25)28-22(5,19(17)26-16)9-7-15(11)24/h12,14-19,24H,1,6-10H2,2-5H3/t12-,14+,15-,16+,17+,18+,19+,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=226.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -3.11162  SlogP: 2.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333871  Sterimol/B1: 2.30492  Sterimol/B2: 4.17902  Sterimol/B3: 4.22005
  Sterimol/B4: 8.43283  Sterimol/L: 12.4532 
 
 Surface and Volume Properties
  Accessible surface: 547.857  Positive charged surface: 370.484  Negative charged surface: 177.372  Volume: 369.375
  Hydrophobic surface: 384.147  Hydrophilic surface: 163.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.