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IFLAB-ZINC04393305

 MMsINC code: MMs02051762
Type: Neutral
Formula: C21H23NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1ccccc1
InChI:   InChI=1/C21H23NO6/c1-13(23)22-17-18(24)19-16(27-21(17)26-15-10-6-3-7-11-15)12-25-20(28-19)14-8-4-2-5-9-14/h2-11,16-21,24H,12H2,1H3,(H,22,23)/t16-,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.66761  SlogP: 1.8656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14232  Sterimol/B1: 2.88998  Sterimol/B2: 2.91068  Sterimol/B3: 5.68917
  Sterimol/B4: 7.65984  Sterimol/L: 16.7629 
 
 Surface and Volume Properties
  Accessible surface: 599.222  Positive charged surface: 385.926  Negative charged surface: 213.297  Volume: 357.375
  Hydrophobic surface: 510.482  Hydrophilic surface: 88.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.