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PUBCHEM-ZINC06068980

 MMsINC code: MMs03521894
Type: Neutral
Formula: C23H30O7
SMILES:   O1C2(C)C(O)C(OC2C)(C)C(O)C1(\C=C/C=C/C=C/C=1OC(=O)C=C(OC)C=1
C)C
InChI:   InChI=1/C23H30O7/c1-14-16(28-18(24)13-17(14)27-6)11-9-7-8-10-12-21(3)19(25)23(5)20(26)22(4,30-21)15(2)29-23/h7-13,15,19-20,25-26H,1-6H3/b8-7+,11-9+,12-10-/t15-,19+,20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.486 g/mol  logS: -5.27939  SlogP: 2.4629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478365  Sterimol/B1: 3.01323  Sterimol/B2: 3.79459  Sterimol/B3: 4.32201
  Sterimol/B4: 6.97039  Sterimol/L: 19.8972 
 
 Surface and Volume Properties
  Accessible surface: 693.589  Positive charged surface: 451.149  Negative charged surface: 242.44  Volume: 400.625
  Hydrophobic surface: 486.293  Hydrophilic surface: 207.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.