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AURORAFEINCHEMIE-ZINC04027937

 MMsINC code: MMs00462499
Type: Neutral
Formula: C23H26O4
SMILES:   O1CC2(COC(=O)c3ccccc3)C(C(C1c1occc1)C(=CC2C)C)C
InChI:   InChI=1/C23H26O4/c1-15-12-16(2)23(14-27-22(24)18-8-5-4-6-9-18)13-26-21(20(15)17(23)3)19-10-7-11-25-19/h4-12,16-17,20-21H,13-14H2,1-3H3/t16-,17-,20+,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.457 g/mol  logS: -5.38412  SlogP: 5.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132196  Sterimol/B1: 3.07928  Sterimol/B2: 3.33872  Sterimol/B3: 5.299
  Sterimol/B4: 8.15973  Sterimol/L: 15.8483 
 
 Surface and Volume Properties
  Accessible surface: 601.587  Positive charged surface: 360.029  Negative charged surface: 241.558  Volume: 362.875
  Hydrophobic surface: 518.419  Hydrophilic surface: 83.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.