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PUBCHEM-ZINC04547107

 MMsINC code: MMs03131961
Type: Neutral
Formula: C21H18Br2O
SMILES:   Brc1cc(ccc1)\C=C/1\CC(C\C(=C\c2cc(Br)ccc2)\C\1=O)C
InChI:   InChI=1/C21H18Br2O/c1-14-8-17(10-15-4-2-6-19(22)12-15)21(24)18(9-14)11-16-5-3-7-20(23)13-16/h2-7,10-14H,8-9H2,1H3/b17-10+,18-11+

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Potential Energy
Epot(MMFF94)=96.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.182 g/mol  logS: -7.61241  SlogP: 6.6776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730969  Sterimol/B1: 2.15588  Sterimol/B2: 3.46024  Sterimol/B3: 5.12854
  Sterimol/B4: 6.74874  Sterimol/L: 17.7796 
 
 Surface and Volume Properties
  Accessible surface: 639.808  Positive charged surface: 263.848  Negative charged surface: 375.961  Volume: 359.75
  Hydrophobic surface: 580.122  Hydrophilic surface: 59.686
 
 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.