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ENAMINE-ZINC00143585

 MMsINC code: MMs01225467
Type: Neutral
Formula: C9H9BrO3
SMILES:   Brc1cc(ccc1OCC(O)=O)C
InChI:   InChI=1/C9H9BrO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.072 g/mol  logS: -2.99541  SlogP: 2.22092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154959  Sterimol/B1: 2.37734  Sterimol/B2: 2.51203  Sterimol/B3: 3.22678
  Sterimol/B4: 5.88469  Sterimol/L: 13.0766 
 
 Surface and Volume Properties
  Accessible surface: 405.815  Positive charged surface: 195.012  Negative charged surface: 210.803  Volume: 189.375
  Hydrophobic surface: 300.534  Hydrophilic surface: 105.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01225468
ENAMINE-ZINC00143585