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CHEMBRIDGE-ZINC00444387

 MMsINC code: MMs00617091
Type: Neutral
Formula: C14H13BrN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C14H13BrN2O3/c1-2-13(18)16-9-3-5-10(6-4-9)17-14(19)11-7-8-12(15)20-11/h3-8H,2H2,1H3,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=59.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.173 g/mol  logS: -4.91931  SlogP: 3.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195249  Sterimol/B1: 2.56936  Sterimol/B2: 2.82712  Sterimol/B3: 3.30964
  Sterimol/B4: 5.50038  Sterimol/L: 18.8451 
 
 Surface and Volume Properties
  Accessible surface: 547.297  Positive charged surface: 278.797  Negative charged surface: 268.5  Volume: 271.625
  Hydrophobic surface: 430.184  Hydrophilic surface: 117.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.