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MDPI-ZINC04268245

 MMsINC code: MMs02186448
Type: Neutral
Formula: C24H32O8
SMILES:   O(C(=O)C)C1CCC(C2CC(O)C34C(C12C=O)C(OC(=O)C)CC(C(=C)C3=O)C4O
)(C)C
InChI:   InChI=1/C24H32O8/c1-11-14-8-15(31-12(2)26)19-23(10-25)16(9-17(28)24(19,20(11)29)21(14)30)22(4,5)7-6-18(23)32-13(3)27/h10,14-19,21,28,30H,1,6-9H2,2-5H3/t14-,15-,16+,17+,18+,19-,21+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.512 g/mol  logS: -3.00556  SlogP: 1.3582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256421  Sterimol/B1: 2.20001  Sterimol/B2: 2.7476  Sterimol/B3: 6.33075
  Sterimol/B4: 10.1912  Sterimol/L: 13.6218 
 
 Surface and Volume Properties
  Accessible surface: 614.967  Positive charged surface: 392.404  Negative charged surface: 222.562  Volume: 406.875
  Hydrophobic surface: 385.918  Hydrophilic surface: 229.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.