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IBS-ZINC04073807

 MMsINC code: MMs01878486
Type: Neutral
Formula: C20H24O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(=O)C3=C2CCCC3)c1C
InChI:   InChI=1/C20H24O8/c1-9-13(26-20-17(24)16(23)15(22)14(8-21)27-20)7-6-11-10-4-2-3-5-12(10)19(25)28-18(9)11/h6-7,14-17,20-24H,2-5,8H2,1H3/t14-,15-,16+,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -3.61965  SlogP: 0.42032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483642  Sterimol/B1: 2.16777  Sterimol/B2: 2.83865  Sterimol/B3: 4.10931
  Sterimol/B4: 8.68024  Sterimol/L: 17.0567 
 
 Surface and Volume Properties
  Accessible surface: 618.9  Positive charged surface: 447.727  Negative charged surface: 171.173  Volume: 348.625
  Hydrophobic surface: 397.556  Hydrophilic surface: 221.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.