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AURORAFEINCHEMIE-ZINC06744717

 MMsINC code: MMs00480896
Type: Neutral
Formula: C22H30O4
SMILES:   O(C(=O)c1ccc(O)cc1)C1C\C(=C/CC\C(=C/C(O)C1C(C)C)\C)\C
InChI:   InChI=1/C22H30O4/c1-14(2)21-19(24)12-15(3)6-5-7-16(4)13-20(21)26-22(25)17-8-10-18(23)11-9-17/h7-12,14,19-21,23-24H,5-6,13H2,1-4H3/b15-12+,16-7+/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.73004  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129423  Sterimol/B1: 2.214  Sterimol/B2: 4.69722  Sterimol/B3: 6.15278
  Sterimol/B4: 6.48313  Sterimol/L: 16.3923 
 
 Surface and Volume Properties
  Accessible surface: 594.384  Positive charged surface: 383.499  Negative charged surface: 210.885  Volume: 368.25
  Hydrophobic surface: 460.772  Hydrophilic surface: 133.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.