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PUBCHEM-ZINC06066985

 MMsINC code: MMs03519893
Type: Neutral
Formula: C22H26O7
SMILES:   O1c2c(C(C(O)C\C=C(/CO)\C)(C)C1C)c(O)cc1c2C(=O)C(C)=C(OC)C1=O
InChI:   InChI=1/C22H26O7/c1-10(9-23)6-7-15(25)22(4)12(3)29-21-16-13(8-14(24)17(21)22)19(27)20(28-5)11(2)18(16)26/h6,8,12,15,23-25H,7,9H2,1-5H3/b10-6-/t12-,15+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -3.02817  SlogP: 2.4198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150917  Sterimol/B1: 2.325  Sterimol/B2: 3.36423  Sterimol/B3: 5.24065
  Sterimol/B4: 9.60543  Sterimol/L: 16.2229 
 
 Surface and Volume Properties
  Accessible surface: 628.032  Positive charged surface: 430.584  Negative charged surface: 197.448  Volume: 373.875
  Hydrophobic surface: 411.481  Hydrophilic surface: 216.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.