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NANOSIN-ZINC01622718

 MMsINC code: MMs02199028
Type: Neutral
Formula: C20H16Br2O
SMILES:   Brc1ccc(cc1)\C=C\1/CCC\C(=C/c2ccc(Br)cc2)\C/1=O
InChI:   InChI=1/C20H16Br2O/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13H,1-3H2/b16-12-,17-13+

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Potential Energy
Epot(MMFF94)=95.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.155 g/mol  logS: -7.09719  SlogP: 6.4316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433896  Sterimol/B1: 2.62438  Sterimol/B2: 4.02907  Sterimol/B3: 4.983
  Sterimol/B4: 6.13125  Sterimol/L: 17.362 
 
 Surface and Volume Properties
  Accessible surface: 596.907  Positive charged surface: 240.774  Negative charged surface: 356.133  Volume: 340.75
  Hydrophobic surface: 571.656  Hydrophilic surface: 25.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.