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AURORAFEINCHEMIE-ZINC04292908

 MMsINC code: MMs00469255
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(=O)C)CC3)C
InChI:   InChI=1/C23H34O3/c1-14(24)16-9-11-22(3)17(13-16)5-6-18-19-7-8-21(26-15(2)25)23(19,4)12-10-20(18)22/h9,17-21H,5-8,10-13H2,1-4H3/t17-,18+,19+,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -6.11258  SlogP: 5.0861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106397  Sterimol/B1: 3.30616  Sterimol/B2: 4.34471  Sterimol/B3: 4.47951
  Sterimol/B4: 4.67966  Sterimol/L: 18.1419 
 
 Surface and Volume Properties
  Accessible surface: 583.968  Positive charged surface: 394.345  Negative charged surface: 189.623  Volume: 368.375
  Hydrophobic surface: 474.513  Hydrophilic surface: 109.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.