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APOLLO-ZINC01391263

 MMsINC code: MMs00049177
Type: Neutral
Formula: C12H7BrCl2O2
SMILES:   BrCC(=O)c1oc(cc1)-c1ccc(Cl)cc1Cl
InChI:   InChI=1/C12H7BrCl2O2/c13-6-10(16)12-4-3-11(17-12)8-2-1-7(14)5-9(8)15/h1-5H,6H2

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Potential Energy
Epot(MMFF94)=50.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.996 g/mol  logS: -6.39865  SlogP: 4.831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544345  Sterimol/B1: 2.21279  Sterimol/B2: 2.41237  Sterimol/B3: 3.88928
  Sterimol/B4: 5.93515  Sterimol/L: 15.6211 
 
 Surface and Volume Properties
  Accessible surface: 484.671  Positive charged surface: 162.035  Negative charged surface: 322.636  Volume: 242.125
  Hydrophobic surface: 356.297  Hydrophilic surface: 128.374
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.