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MDPI-ZINC03850141

 MMsINC code: MMs02182620
Type: Neutral
Formula: C24H24O2
SMILES:   O1C/2=C(CCC\C\2=C\c2ccccc2)C(C(C)(C)C1=O)c1ccccc1
InChI:   InChI=1/C24H24O2/c1-24(2)21(18-12-7-4-8-13-18)20-15-9-14-19(22(20)26-23(24)25)16-17-10-5-3-6-11-17/h3-8,10-13,16,21H,9,14-15H2,1-2H3/b19-16+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.454 g/mol  logS: -5.74932  SlogP: 5.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13941  Sterimol/B1: 3.4263  Sterimol/B2: 3.89227  Sterimol/B3: 5.06872
  Sterimol/B4: 6.86605  Sterimol/L: 15.9846 
 
 Surface and Volume Properties
  Accessible surface: 598.341  Positive charged surface: 358.466  Negative charged surface: 239.875  Volume: 351.875
  Hydrophobic surface: 531.145  Hydrophilic surface: 67.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.