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IBS-ZINC02063335

 MMsINC code: MMs01781379
Type: Neutral
Formula: C22H24O7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(Oc1cc2c(cc1)cccc2)=O)(C)C
InChI:   InChI=1/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-18,20H,1-4H3/t15-,16+,17-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.427 g/mol  logS: -6.07013  SlogP: 3.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084094  Sterimol/B1: 2.56579  Sterimol/B2: 3.03966  Sterimol/B3: 4.99223
  Sterimol/B4: 9.4818  Sterimol/L: 17.8322 
 
 Surface and Volume Properties
  Accessible surface: 654.386  Positive charged surface: 395.244  Negative charged surface: 247.675  Volume: 369.125
  Hydrophobic surface: 500.608  Hydrophilic surface: 153.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.