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PUBCHEM-ZINC06070248

 MMsINC code: MMs03523129
Type: Neutral
Formula: C22H18O7
SMILES:   O1CCC2OCC=C2C1Oc1c2c(C(=O)c3c(C2=O)c(O)cc(c3)C)c(O)cc1
InChI:   InChI=1/C22H18O7/c1-10-8-12-17(14(24)9-10)21(26)19-16(3-2-13(23)18(19)20(12)25)29-22-11-4-6-27-15(11)5-7-28-22/h2-4,8-9,15,22-24H,5-7H2,1H3/t15-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.379 g/mol  logS: -4.86627  SlogP: 2.63202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368781  Sterimol/B1: 3.32236  Sterimol/B2: 3.65273  Sterimol/B3: 3.65881
  Sterimol/B4: 7.52362  Sterimol/L: 16.8517 
 
 Surface and Volume Properties
  Accessible surface: 616.16  Positive charged surface: 415.01  Negative charged surface: 201.15  Volume: 345.625
  Hydrophobic surface: 412.146  Hydrophilic surface: 204.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.