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NCID-ZINC05371500

 MMsINC code: MMs02456056
Type: Neutral
Formula: C22H20O9
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(=O)COC)c1O
InChI:   InChI=1/C22H20O9/c1-30-8-13(24)22(29)6-10-14(11(23)7-22)20(27)17-16(19(10)26)18(25)9-4-3-5-12(31-2)15(9)21(17)28/h3-5,11,23,26-27,29H,6-8H2,1-2H3/t11-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.393 g/mol  logS: -3.63959  SlogP: 0.90347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100199  Sterimol/B1: 2.48781  Sterimol/B2: 3.56104  Sterimol/B3: 6.55218
  Sterimol/B4: 7.05008  Sterimol/L: 17.1666 
 
 Surface and Volume Properties
  Accessible surface: 642.25  Positive charged surface: 472.451  Negative charged surface: 169.799  Volume: 364.25
  Hydrophobic surface: 413.827  Hydrophilic surface: 228.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.