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IBS-ZINC02108501

 MMsINC code: MMs01787003
Type: Neutral
Formula: C19H24O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(=O)C=C2CCC)c1C
InChI:   InChI=1/C19H24O8/c1-3-4-10-7-14(21)27-18-9(2)12(6-5-11(10)18)25-19-17(24)16(23)15(22)13(8-20)26-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3/t13-,15-,16+,17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.393 g/mol  logS: -3.70474  SlogP: 0.27622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611938  Sterimol/B1: 2.22097  Sterimol/B2: 2.92984  Sterimol/B3: 4.07926
  Sterimol/B4: 9.02822  Sterimol/L: 15.3777 
 
 Surface and Volume Properties
  Accessible surface: 624.738  Positive charged surface: 432.006  Negative charged surface: 192.732  Volume: 344
  Hydrophobic surface: 371.375  Hydrophilic surface: 253.363
 
 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.