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NCID-ZINC05432259

 MMsINC code: MMs02461288
Type: Neutral
Formula: C21H28O7
SMILES:   O1C2C3(C(C4(C(C(CC(O)C4=O)C)C2O)C)C(=O)C(OC)=C(C3CC1=O)C)C
InChI:   InChI=1/C21H28O7/c1-8-6-11(22)18(26)21(4)13(8)14(24)19-20(3)10(7-12(23)28-19)9(2)16(27-5)15(25)17(20)21/h8,10-11,13-14,17,19,22,24H,6-7H2,1-5H3/t8-,10+,11+,13+,14+,17+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.448 g/mol  logS: -2.08719  SlogP: 1.0105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198758  Sterimol/B1: 3.76639  Sterimol/B2: 4.40617  Sterimol/B3: 5.22426
  Sterimol/B4: 6.20906  Sterimol/L: 13.3871 
 
 Surface and Volume Properties
  Accessible surface: 540.899  Positive charged surface: 370.976  Negative charged surface: 169.923  Volume: 354.875
  Hydrophobic surface: 330.512  Hydrophilic surface: 210.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.