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CHEMBRIDGE-ZINC01195408

 MMsINC code: MMs00685502
Type: Neutral
Formula: C21H21BrO2
SMILES:   Brc1ccc(cc1)C(=O)CC(C1CCCCC1=O)c1ccccc1
InChI:   InChI=1/C21H21BrO2/c22-17-12-10-16(11-13-17)21(24)14-19(15-6-2-1-3-7-15)18-8-4-5-9-20(18)23/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2/t18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.301 g/mol  logS: -5.40338  SlogP: 5.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110435  Sterimol/B1: 2.52965  Sterimol/B2: 3.50839  Sterimol/B3: 4.2059
  Sterimol/B4: 9.49516  Sterimol/L: 16.4538 
 
 Surface and Volume Properties
  Accessible surface: 600.257  Positive charged surface: 318.993  Negative charged surface: 281.264  Volume: 343
  Hydrophobic surface: 555.921  Hydrophilic surface: 44.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.