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IBS-ZINC02123862

 MMsINC code: MMs01790848
Type: Neutral
Formula: C21H26O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(=O)C3=C2CCCCC3)c1C
InChI:   InChI=1/C21H26O8/c1-10-14(27-21-18(25)17(24)16(23)15(9-22)28-21)8-7-12-11-5-3-2-4-6-13(11)20(26)29-19(10)12/h7-8,15-18,21-25H,2-6,9H2,1H3/t15-,16-,17+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.431 g/mol  logS: -4.13487  SlogP: 0.81042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534007  Sterimol/B1: 2.17336  Sterimol/B2: 2.81126  Sterimol/B3: 4.33499
  Sterimol/B4: 8.64271  Sterimol/L: 17.3009 
 
 Surface and Volume Properties
  Accessible surface: 633.808  Positive charged surface: 447.406  Negative charged surface: 186.402  Volume: 362.875
  Hydrophobic surface: 412.929  Hydrophilic surface: 220.879
 
 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.