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PUBCHEM-ZINC05765820

 MMsINC code: MMs03379235
Type: Neutral
Formula: C20H20O7
SMILES:   O1C2=C(C3C(CC(O)C(=C3)CO)C1(C)C)C(=O)c1c(C2=O)c(O)cc(O)c1
InChI:   InChI=1/C20H20O7/c1-20(2)12-6-13(23)8(7-21)3-10(12)16-17(25)11-4-9(22)5-14(24)15(11)18(26)19(16)27-20/h3-5,10,12-13,21-24H,6-7H2,1-2H3/t10-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.373 g/mol  logS: -3.11847  SlogP: 1.4554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121888  Sterimol/B1: 2.1559  Sterimol/B2: 3.18526  Sterimol/B3: 5.47472
  Sterimol/B4: 8.9484  Sterimol/L: 14.2753 
 
 Surface and Volume Properties
  Accessible surface: 567.41  Positive charged surface: 380.888  Negative charged surface: 186.521  Volume: 327.25
  Hydrophobic surface: 274.589  Hydrophilic surface: 292.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.