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ENAMINE-ZINC03297202

 MMsINC code: MMs01356603
Type: Neutral
Formula: C24H26O4
SMILES:   O(c1ccc(cc1)C(OCC(=O)C(C)C1C2CC(C1)CC2)=O)c1ccccc1
InChI:   InChI=1/C24H26O4/c1-16(22-14-17-7-8-19(22)13-17)23(25)15-27-24(26)18-9-11-21(12-10-18)28-20-5-3-2-4-6-20/h2-6,9-12,16-17,19,22H,7-8,13-15H2,1H3/t16-,17-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.468 g/mol  logS: -7.17881  SlogP: 5.2771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398012  Sterimol/B1: 2.22764  Sterimol/B2: 2.51809  Sterimol/B3: 5.03002
  Sterimol/B4: 7.11126  Sterimol/L: 21.0713 
 
 Surface and Volume Properties
  Accessible surface: 684.253  Positive charged surface: 425.996  Negative charged surface: 258.257  Volume: 379.875
  Hydrophobic surface: 603.945  Hydrophilic surface: 80.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.