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NCID-ZINC05496704

 MMsINC code: MMs02468071
Type: Neutral
Formula: C22H26O8
SMILES:   O1C2\C=C(\C=C/C3OC3(CC(OC(=O)\C(=C/COC(=O)C)\C)C2C(=C)C1=O)C
)/CO
InChI:   InChI=1/C22H26O8/c1-12(7-8-27-14(3)24)20(25)29-17-10-22(4)18(30-22)6-5-15(11-23)9-16-19(17)13(2)21(26)28-16/h5-7,9,16-19,23H,2,8,10-11H2,1,3-4H3/b6-5-,12-7+,15-9+/t16-,17-,18+,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.442 g/mol  logS: -3.54431  SlogP: 1.5415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16646  Sterimol/B1: 4.21576  Sterimol/B2: 4.86083  Sterimol/B3: 5.29115
  Sterimol/B4: 7.64113  Sterimol/L: 17.0962 
 
 Surface and Volume Properties
  Accessible surface: 654.372  Positive charged surface: 392.715  Negative charged surface: 261.657  Volume: 384.625
  Hydrophobic surface: 383.967  Hydrophilic surface: 270.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.