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PUBCHEM-ZINC02163704

 MMsINC code: MMs02878179
Type: Neutral
Formula: C11H12BrNO3
SMILES:   BrC(Cc1ccccc1)C(=O)NCC(O)=O
InChI:   InChI=1/C11H12BrNO3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -2.68185  SlogP: 1.61327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454815  Sterimol/B1: 3.43477  Sterimol/B2: 3.52097  Sterimol/B3: 3.54487
  Sterimol/B4: 4.58395  Sterimol/L: 15.2785 
 
 Surface and Volume Properties
  Accessible surface: 463.403  Positive charged surface: 232.77  Negative charged surface: 230.633  Volume: 227.625
  Hydrophobic surface: 248.058  Hydrophilic surface: 215.345
 
 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


MMs02878180
PUBCHEM-ZINC02163704