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NCID-ZINC01760436

 MMsINC code: MMs02366954
Type: Neutral
Formula: C7H6BrClO2
SMILES:   Brc1cc(cc(Cl)c1O)CO
InChI:   InChI=1/C7H6BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.48 g/mol  logS: -2.61863  SlogP: 2.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548224  Sterimol/B1: 2.1214  Sterimol/B2: 3.02664  Sterimol/B3: 3.57326
  Sterimol/B4: 6.18226  Sterimol/L: 10.208 
 
 Surface and Volume Properties
  Accessible surface: 365.262  Positive charged surface: 147.885  Negative charged surface: 217.377  Volume: 163.5
  Hydrophobic surface: 263.164  Hydrophilic surface: 102.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.