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MDPI-ZINC03850727

 MMsINC code: MMs02182909
Type: Neutral
Formula: C21H24O9
SMILES:   OC1C(Cc2c(C1=O)c(O)c1c(cc(O)c(C)c1O)c2)C(OC)C(=O)C(O)C(O)C
InChI:   InChI=1/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11+,16-,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.414 g/mol  logS: -3.09607  SlogP: 0.30669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108277  Sterimol/B1: 4.07073  Sterimol/B2: 4.61423  Sterimol/B3: 4.70981
  Sterimol/B4: 6.05395  Sterimol/L: 17.715 
 
 Surface and Volume Properties
  Accessible surface: 640.911  Positive charged surface: 439.333  Negative charged surface: 190.5  Volume: 371.375
  Hydrophobic surface: 370.279  Hydrophilic surface: 270.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.