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PUBCHEM-ZINC03794018

 MMsINC code: MMs03076344
Type: Neutral
Formula: C24H20O8
SMILES:   Oc1c2c(cc(O)c1C)C(=O)c1c(C2=O)c(O)c2c(cc(O)cc2CC(=O)CC(O)C)c
1
InChI:   InChI=1/C24H20O8/c1-9(25)3-13(26)4-11-5-14(27)6-12-7-15-20(23(31)18(11)12)24(32)19-16(22(15)30)8-17(28)10(2)21(19)29/h5-9,25,27-29,31H,3-4H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.416 g/mol  logS: -4.84852  SlogP: 2.62849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571927  Sterimol/B1: 3.41203  Sterimol/B2: 3.83968  Sterimol/B3: 4.11299
  Sterimol/B4: 9.14324  Sterimol/L: 15.6932 
 
 Surface and Volume Properties
  Accessible surface: 660.04  Positive charged surface: 417.508  Negative charged surface: 234.803  Volume: 378.125
  Hydrophobic surface: 369.222  Hydrophilic surface: 290.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.