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NCID-ZINC05371514

 MMsINC code: MMs02456064
Type: Neutral
Formula: C24H24O9
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(=O)COC(C)C
)c1O
InChI:   InChI=1/C24H24O9/c1-10(2)33-9-15(26)24(31)7-12-16(13(25)8-24)22(29)19-18(21(12)28)20(27)11-5-4-6-14(32-3)17(11)23(19)30/h4-6,10,13,25,28-29,31H,7-9H2,1-3H3/t13-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.447 g/mol  logS: -4.29401  SlogP: 1.68207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122019  Sterimol/B1: 2.44729  Sterimol/B2: 4.12613  Sterimol/B3: 6.20581
  Sterimol/B4: 7.34044  Sterimol/L: 18.4809 
 
 Surface and Volume Properties
  Accessible surface: 704.439  Positive charged surface: 493.887  Negative charged surface: 210.551  Volume: 399.875
  Hydrophobic surface: 435.678  Hydrophilic surface: 268.761
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.