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NCID-ZINC01667739

 MMsINC code: MMs02303870
Type: Neutral
Formula: C11H11BrO3
SMILES:   BrC(Cc1ccc(cc1)C(=O)C)C(O)=O
InChI:   InChI=1/C11H11BrO3/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.11 g/mol  logS: -2.82155  SlogP: 2.69967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502828  Sterimol/B1: 3.20158  Sterimol/B2: 3.26504  Sterimol/B3: 3.46267
  Sterimol/B4: 4.62297  Sterimol/L: 14.3468 
 
 Surface and Volume Properties
  Accessible surface: 433.076  Positive charged surface: 201.165  Negative charged surface: 231.911  Volume: 215.125
  Hydrophobic surface: 230.409  Hydrophilic surface: 202.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02303871
NCID-ZINC01667739