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CHEMBRIDGE-ZINC01113949

 MMsINC code: MMs00662696
Type: Neutral
Formula: C15H13BrClNO2
SMILES:   Brc1cc(C(=O)NCc2ccccc2OC)c(Cl)cc1
InChI:   InChI=1/C15H13BrClNO2/c1-20-14-5-3-2-4-10(14)9-18-15(19)12-8-11(16)6-7-13(12)17/h2-8H,9H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=61.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.631 g/mol  logS: -5.17397  SlogP: 4.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151097  Sterimol/B1: 2.15195  Sterimol/B2: 3.20031  Sterimol/B3: 6.55051
  Sterimol/B4: 6.90873  Sterimol/L: 14.3007 
 
 Surface and Volume Properties
  Accessible surface: 551.184  Positive charged surface: 268.728  Negative charged surface: 282.456  Volume: 286.375
  Hydrophobic surface: 512.648  Hydrophilic surface: 38.536
 
 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.