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PUBCHEM-ZINC01009413

 MMsINC code: MMs02756032
Type: Neutral
Formula: C20H24O8
SMILES:   O1c2cc(ccc2OC1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C
InChI:   InChI=1/C20H24O8/c1-4-25-18(22)16-12(21)9-20(3,24)17(19(23)26-5-2)15(16)11-6-7-13-14(8-11)28-10-27-13/h6-8,15-17,24H,4-5,9-10H2,1-3H3/t15-,16+,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -2.72007  SlogP: 1.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963822  Sterimol/B1: 3.4788  Sterimol/B2: 3.82844  Sterimol/B3: 4.23186
  Sterimol/B4: 9.81129  Sterimol/L: 16.7193 
 
 Surface and Volume Properties
  Accessible surface: 631.055  Positive charged surface: 449.91  Negative charged surface: 181.144  Volume: 352.625
  Hydrophobic surface: 423.262  Hydrophilic surface: 207.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.