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NCID-ZINC01596196

MMsINC code: MMs02250294

Type: Neutral
Formula: C22H26O2
SMILES:   O(C(=O)C1(CC(CC1)C(C)C)C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C22H26O2/c1-16(2)18-13-14-22(3,15-18)21(23)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,16,18H,13-15H2,1-3H3/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.448 g/mol  logS: -7.24415  SlogP: 5.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143208  Sterimol/B1: 3.86885  Sterimol/B2: 4.36231  Sterimol/B3: 5.59201
  Sterimol/B4: 6.54647  Sterimol/L: 14.9666 
 
 Surface and Volume Properties
  Accessible surface: 578.429  Positive charged surface: 370.788  Negative charged surface: 205.12  Volume: 343.375
  Hydrophobic surface: 511.211  Hydrophilic surface: 67.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.