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NCID-ZINC00397776

 MMsINC code: MMs02215705
Type: Neutral
Formula: C7H7BrO2
SMILES:   Brc1cc(O)c(cc1O)C
InChI:   InChI=1/C7H7BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3,9-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.035 g/mol  logS: -1.91184  SlogP: 2.16872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373952  Sterimol/B1: 2.17636  Sterimol/B2: 2.49557  Sterimol/B3: 2.81693
  Sterimol/B4: 5.02024  Sterimol/L: 9.98854 
 
 Surface and Volume Properties
  Accessible surface: 337.818  Positive charged surface: 159.803  Negative charged surface: 178.015  Volume: 150.5
  Hydrophobic surface: 250.478  Hydrophilic surface: 87.34
 
 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.