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NCID-ZINC05492620

 MMsINC code: MMs02466091
Type: Neutral
Formula: C22H26O7
SMILES:   O1C2C(C(OC(=O)\C(=C/C)\C)(C)C1=O)C(OC(=O)C)CC(C1C2C(=CC1=O)C
)=C
InChI:   InChI=1/C22H26O7/c1-7-10(2)20(25)29-22(6)18-15(27-13(5)23)9-12(4)16-14(24)8-11(3)17(16)19(18)28-21(22)26/h7-8,15-19H,4,9H2,1-3,5-6H3/b10-7-/t15-,16+,17+,18+,19+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=166.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -3.89777  SlogP: 2.4491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17778  Sterimol/B1: 2.8377  Sterimol/B2: 4.77676  Sterimol/B3: 5.40958
  Sterimol/B4: 7.6926  Sterimol/L: 15.8272 
 
 Surface and Volume Properties
  Accessible surface: 614.72  Positive charged surface: 349.365  Negative charged surface: 265.355  Volume: 374.625
  Hydrophobic surface: 438.313  Hydrophilic surface: 176.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.