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IFLAB-ZINC04393304

 MMsINC code: MMs02051761
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)=108.468 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: 0.143211  Sterimol/B1: 2.35997  Sterimol/B2: 3.76336  Sterimol/B3: 4.95946
  Sterimol/B4: 9.59211  Sterimol/L: 16.3579 
 
 Surface and Volume Properties
  Accessible surface: 639.649  Positive charged surface: 397.912  Negative charged surface: 241.737  Volume: 357.5
  Hydrophobic surface: 552.349  Hydrophilic surface: 87.3
 
 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.