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PUBCHEM-ZINC05359172

 MMsINC code: MMs03248000
Type: Neutral
Formula: C23H26O7
SMILES:   O(C(=O)C(C)C)c1cc(ccc1C(O)(COC(=O)\C=C/c1ccccc1)CO)CO
InChI:   InChI=1/C23H26O7/c1-16(2)22(27)30-20-12-18(13-24)8-10-19(20)23(28,14-25)15-29-21(26)11-9-17-6-4-3-5-7-17/h3-12,16,24-25,28H,13-15H2,1-2H3/b11-9-/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.454 g/mol  logS: -4.16333  SlogP: 2.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503503  Sterimol/B1: 3.37721  Sterimol/B2: 3.55653  Sterimol/B3: 4.42711
  Sterimol/B4: 9.07025  Sterimol/L: 18.4764 
 
 Surface and Volume Properties
  Accessible surface: 708.006  Positive charged surface: 459.395  Negative charged surface: 248.612  Volume: 393.125
  Hydrophobic surface: 494.471  Hydrophilic surface: 213.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.