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PUBCHEM-ZINC02028587

 MMsINC code: MMs02858196
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-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7943 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: 0.0403233  Sterimol/B1: 2.77792  Sterimol/B2: 3.23242  Sterimol/B3: 4.44539
  Sterimol/B4: 4.53242  Sterimol/L: 14.1001 
 
 Surface and Volume Properties
  Accessible surface: 440.872  Positive charged surface: 202.121  Negative charged surface: 228.525  Volume: 231.875
  Hydrophobic surface: 317.182  Hydrophilic surface: 123.69
 
 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


MMs02858197
PUBCHEM-ZINC02028587