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PUBCHEM-ZINC00639167

 MMsINC code: MMs02717693
Type: Neutral
Formula: C20H19BrO2
SMILES:   Brc1ccc(cc1)C(=O)CC(C1CCCC1=O)c1ccccc1
InChI:   InChI=1/C20H19BrO2/c21-16-11-9-15(10-12-16)20(23)13-18(14-5-2-1-3-6-14)17-7-4-8-19(17)22/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=75.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.274 g/mol  logS: -4.88816  SlogP: 5.1749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132685  Sterimol/B1: 2.53682  Sterimol/B2: 3.51818  Sterimol/B3: 4.12322
  Sterimol/B4: 9.2267  Sterimol/L: 16.2296 
 
 Surface and Volume Properties
  Accessible surface: 582.325  Positive charged surface: 305.181  Negative charged surface: 277.144  Volume: 328.625
  Hydrophobic surface: 535.879  Hydrophilic surface: 46.446
 
 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.