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PUBCHEM-ZINC05132207

 MMsINC code: MMs03207174
Type: Neutral
Formula: C21H24O6
SMILES:   O1c2c(C=CC1=O)c(OC\C=C(\CCC(O)C(O)(C)C)/C)c1c(occ1)c2
InChI:   InChI=1/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -5.43596  SlogP: 3.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769979  Sterimol/B1: 2.3806  Sterimol/B2: 2.48842  Sterimol/B3: 4.25715
  Sterimol/B4: 9.49113  Sterimol/L: 16.0154 
 
 Surface and Volume Properties
  Accessible surface: 587.798  Positive charged surface: 338.442  Negative charged surface: 245.946  Volume: 356.75
  Hydrophobic surface: 400.392  Hydrophilic surface: 187.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.