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PUBCHEM-ZINC06031797

 MMsINC code: MMs03504419
Type: Neutral
Formula: C22H28O7
SMILES:   O1CC(=CC1=O)C(O)CC1(C2C3(C(=CCC2)C(OC3)=O)CC(OC(=O)C)C1C)C
InChI:   InChI=1/C22H28O7/c1-12-17(29-13(2)23)9-22-11-28-20(26)15(22)5-4-6-18(22)21(12,3)8-16(24)14-7-19(25)27-10-14/h5,7,12,16-18,24H,4,6,8-11H2,1-3H3/t12-,16+,17+,18-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.459 g/mol  logS: -4.06264  SlogP: 2.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191058  Sterimol/B1: 3.13774  Sterimol/B2: 3.65706  Sterimol/B3: 4.6372
  Sterimol/B4: 8.44679  Sterimol/L: 14.6262 
 
 Surface and Volume Properties
  Accessible surface: 596.506  Positive charged surface: 350.86  Negative charged surface: 245.646  Volume: 369.125
  Hydrophobic surface: 351.115  Hydrophilic surface: 245.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.