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NCID-ZINC05839295

 MMsINC code: MMs02505275
Type: Neutral
Formula: C24H30O9
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)C(OC(=O)C)C(O)(C1C2C(=CC1
OC(=O)C)C)C
InChI:   InChI=1/C24H30O9/c1-8-10(2)22(27)33-20-17-12(4)23(28)32-19(17)16-11(3)9-15(30-13(5)25)18(16)24(7,29)21(20)31-14(6)26/h8-9,15-21,29H,4H2,1-3,5-7H3/b10-8+/t15-,16-,17-,18+,19-,20+,21+,24+/m1/s1

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Potential Energy
Epot(MMFF94)=156.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.495 g/mol  logS: -3.58404  SlogP: 1.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322487  Sterimol/B1: 4.06839  Sterimol/B2: 4.09222  Sterimol/B3: 5.8548
  Sterimol/B4: 9.78497  Sterimol/L: 14.4236 
 
 Surface and Volume Properties
  Accessible surface: 687.889  Positive charged surface: 414.452  Negative charged surface: 273.437  Volume: 423.625
  Hydrophobic surface: 481.512  Hydrophilic surface: 206.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.