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CHEMBRIDGE-ZINC01192938

 MMsINC code: MMs00685078
Type: Neutral
Formula: C17H11BrClNO3
SMILES:   Brc1ccc(OC(=O)c2c(noc2C)-c2ccccc2Cl)cc1
InChI:   InChI=1/C17H11BrClNO3/c1-10-15(17(21)22-12-8-6-11(18)7-9-12)16(20-23-10)13-4-2-3-5-14(13)19/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=89.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.636 g/mol  logS: -6.67854  SlogP: 5.28512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827828  Sterimol/B1: 2.369  Sterimol/B2: 2.90586  Sterimol/B3: 4.40754
  Sterimol/B4: 9.60083  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 565.648  Positive charged surface: 206.317  Negative charged surface: 359.332  Volume: 306.5
  Hydrophobic surface: 518.27  Hydrophilic surface: 47.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.