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ASINEX-ZINC04275594

 MMsINC code: MMs00322398
Type: Neutral
Formula: C20H23NO7
SMILES:   O1C2C(OC(OC2)c2occc2)C(O)C(NC(=O)C)C1Oc1cc(ccc1)C
InChI:   InChI=1/C20H23NO7/c1-11-5-3-6-13(9-11)26-20-16(21-12(2)22)17(23)18-15(27-20)10-25-19(28-18)14-7-4-8-24-14/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)/t15-,16+,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.404 g/mol  logS: -3.8931  SlogP: 1.76702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758016  Sterimol/B1: 3.13617  Sterimol/B2: 4.11468  Sterimol/B3: 4.23377
  Sterimol/B4: 7.97764  Sterimol/L: 18.5629 
 
 Surface and Volume Properties
  Accessible surface: 657.857  Positive charged surface: 398.49  Negative charged surface: 259.367  Volume: 355.875
  Hydrophobic surface: 550.951  Hydrophilic surface: 106.906
 
 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.