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NCID-ZINC05085540

 MMsINC code: MMs02438895
Type: Neutral
Formula: C22H22Br2O2
SMILES:   BrC1CC(C(=O)c2ccc(cc2)C)C(CC1Br)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H22Br2O2/c1-13-3-7-15(8-4-13)21(25)17-11-19(23)20(24)12-18(17)22(26)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18+,19+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.224 g/mol  logS: -6.98928  SlogP: 6.76204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699147  Sterimol/B1: 3.21175  Sterimol/B2: 3.44398  Sterimol/B3: 4.42619
  Sterimol/B4: 7.96265  Sterimol/L: 18.0498 
 
 Surface and Volume Properties
  Accessible surface: 628.365  Positive charged surface: 316.494  Negative charged surface: 311.87  Volume: 380.75
  Hydrophobic surface: 484.511  Hydrophilic surface: 143.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.