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MDPI-ZINC03850724

 MMsINC code: MMs02182907
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)=132.412 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: 0.0393473  Sterimol/B1: 3.35238  Sterimol/B2: 3.83759  Sterimol/B3: 3.97564
  Sterimol/B4: 6.10727  Sterimol/L: 18.4574 
 
 Surface and Volume Properties
  Accessible surface: 631.515  Positive charged surface: 422.944  Negative charged surface: 198  Volume: 370.625
  Hydrophobic surface: 349.106  Hydrophilic surface: 282.409
 
 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.