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APOLLO-ZINC02560837

 MMsINC code: MMs00053878
Type: Neutral
Formula: C11H12BrNO3
SMILES:   Brc1ccc(cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C11H12BrNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -2.68607  SlogP: 1.58087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152379  Sterimol/B1: 2.04404  Sterimol/B2: 3.20116  Sterimol/B3: 3.71997
  Sterimol/B4: 7.56351  Sterimol/L: 12.6419 
 
 Surface and Volume Properties
  Accessible surface: 460.072  Positive charged surface: 212.813  Negative charged surface: 247.259  Volume: 227.75
  Hydrophobic surface: 332.653  Hydrophilic surface: 127.419
 
 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


MMs00053879
APOLLO-ZINC02560837