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AURORAFEINCHEMIE-ZINC03956775

 MMsINC code: MMs00458516
Type: Neutral
Formula: C25H30O6
SMILES:   O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1OCCCC
InChI:   InChI=1/C25H30O6/c1-4-5-14-28-23-15-21(31-25(27)20-12-8-18(3)9-13-20)22(30-23)16-29-24(26)19-10-6-17(2)7-11-19/h6-13,21-23H,4-5,14-16H2,1-3H3/t21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.509 g/mol  logS: -6.45134  SlogP: 4.61754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767649  Sterimol/B1: 2.33313  Sterimol/B2: 3.0229  Sterimol/B3: 5.05865
  Sterimol/B4: 14.5383  Sterimol/L: 19.9399 
 
 Surface and Volume Properties
  Accessible surface: 807.501  Positive charged surface: 527.514  Negative charged surface: 279.986  Volume: 427.875
  Hydrophobic surface: 705.094  Hydrophilic surface: 102.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.