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NCID-ZINC01563357

 MMsINC code: MMs02225152
Type: Neutral
Formula: C13H12BrNO2
SMILES:   Brc1c2c(ccc1CC(N)C(O)=O)cccc2
InChI:   InChI=1/C13H12BrNO2/c14-12-9(7-11(15)13(16)17)6-5-8-3-1-2-4-10(8)12/h1-6,11H,7,15H2,(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.148 g/mol  logS: -4.07538  SlogP: 2.55667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542293  Sterimol/B1: 3.09091  Sterimol/B2: 3.23768  Sterimol/B3: 4.41174
  Sterimol/B4: 4.63329  Sterimol/L: 13.6623 
 
 Surface and Volume Properties
  Accessible surface: 449.592  Positive charged surface: 215.596  Negative charged surface: 222.925  Volume: 236.625
  Hydrophobic surface: 314.639  Hydrophilic surface: 134.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.