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PUBCHEM-ZINC05963626

MMsINC code: MMs03464005

Type: Neutral
Formula: C23H28O2
SMILES:   OC1C2C(=C(CCc3ccccc3)C3(CC3)C1=C)C(=O)C(CC2)(C)C
InChI:   InChI=1/C23H28O2/c1-15-20(24)17-11-12-22(2,3)21(25)19(17)18(23(15)13-14-23)10-9-16-7-5-4-6-8-16/h4-8,17,20,24H,1,9-14H2,2-3H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.475 g/mol  logS: -4.64184  SlogP: 4.63197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109415  Sterimol/B1: 2.18467  Sterimol/B2: 3.62413  Sterimol/B3: 4.81
  Sterimol/B4: 8.45856  Sterimol/L: 14.5218 
 
 Surface and Volume Properties
  Accessible surface: 578.454  Positive charged surface: 350.59  Negative charged surface: 227.864  Volume: 354.5
  Hydrophobic surface: 438.862  Hydrophilic surface: 139.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.