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AURORAFEINCHEMIE-ZINC04063516

 MMsINC code: MMs00465131
Type: Neutral
Formula: C24H26O5
SMILES:   O1c2cc(OCC3C4(C(C(C)(C)C(=O)CC4)C(=O)C=C3C)C)ccc2C=CC1=O
InChI:   InChI=1/C24H26O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,22H,9-10,13H2,1-4H3/t17-,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -5.09164  SlogP: 4.1544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609103  Sterimol/B1: 2.43162  Sterimol/B2: 3.19793  Sterimol/B3: 3.7686
  Sterimol/B4: 7.4988  Sterimol/L: 18.3927 
 
 Surface and Volume Properties
  Accessible surface: 607.554  Positive charged surface: 342.613  Negative charged surface: 264.941  Volume: 373.375
  Hydrophobic surface: 440.426  Hydrophilic surface: 167.128
 
 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.