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PUBCHEM-ZINC04617569

 MMsINC code: MMs03142296
Type: Neutral
Formula: C15H10Br2O3
SMILES:   Brc1oc(cc1)\C=C\1/CC\C(=C/c2oc(Br)cc2)\C/1=O
InChI:   InChI=1/C15H10Br2O3/c16-13-5-3-11(19-13)7-9-1-2-10(15(9)18)8-12-4-6-14(17)20-12/h3-8H,1-2H2/b9-7-,10-8+

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Potential Energy
Epot(MMFF94)=52.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.05 g/mol  logS: -6.70763  SlogP: 5.2275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114552  Sterimol/B1: 2.12439  Sterimol/B2: 2.94546  Sterimol/B3: 4.06483
  Sterimol/B4: 6.13005  Sterimol/L: 16.2377 
 
 Surface and Volume Properties
  Accessible surface: 543.866  Positive charged surface: 211.714  Negative charged surface: 332.152  Volume: 285.375
  Hydrophobic surface: 522.81  Hydrophilic surface: 21.056
 
 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.