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ENAMINE-ZINC03237693

 MMsINC code: MMs01322945
Type: Neutral
Formula: C13H8BrCl2NO4
SMILES:   Brc1oc(cc1)C(OCC(=O)Nc1cccc(Cl)c1Cl)=O
InChI:   InChI=1/C13H8BrCl2NO4/c14-10-5-4-9(21-10)13(19)20-6-11(18)17-8-3-1-2-7(15)12(8)16/h1-5H,6H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=69.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.02 g/mol  logS: -6.38484  SlogP: 4.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010914  Sterimol/B1: 2.29617  Sterimol/B2: 3.27594  Sterimol/B3: 3.73151
  Sterimol/B4: 6.40648  Sterimol/L: 17.7643 
 
 Surface and Volume Properties
  Accessible surface: 564.257  Positive charged surface: 200.916  Negative charged surface: 363.341  Volume: 280.125
  Hydrophobic surface: 471.894  Hydrophilic surface: 92.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.