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PUBCHEM-ZINC05132283

 MMsINC code: MMs03207248
Type: Neutral
Formula: C23H24O5
SMILES:   O(c1cc(ccc1)COC(=O)C1C(C)(C)C1\C=C(\C(O)=O)/C)c1ccccc1
InChI:   InChI=1/C23H24O5/c1-15(21(24)25)12-19-20(23(19,2)3)22(26)27-14-16-8-7-11-18(13-16)28-17-9-5-4-6-10-17/h4-13,19-20H,14H2,1-3H3,(H,24,25)/b15-12-/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -4.96194  SlogP: 5.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980984  Sterimol/B1: 2.29517  Sterimol/B2: 2.84667  Sterimol/B3: 5.9518
  Sterimol/B4: 7.07778  Sterimol/L: 18.481 
 
 Surface and Volume Properties
  Accessible surface: 658.919  Positive charged surface: 400.521  Negative charged surface: 258.397  Volume: 375.375
  Hydrophobic surface: 550.239  Hydrophilic surface: 108.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03207249
PUBCHEM-ZINC05132283