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NCID-ZINC00358475

 MMsINC code: MMs02214426
Type: Neutral
Formula: C7H6Br2O
SMILES:   Brc1cc(Br)cc(C)c1O
InChI:   InChI=1/C7H6Br2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.932 g/mol  logS: -3.36418  SlogP: 3.22562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386571  Sterimol/B1: 2.27386  Sterimol/B2: 2.50634  Sterimol/B3: 4.13355
  Sterimol/B4: 5.76964  Sterimol/L: 9.1177 
 
 Surface and Volume Properties
  Accessible surface: 361.767  Positive charged surface: 118.428  Negative charged surface: 243.339  Volume: 171.875
  Hydrophobic surface: 326.34  Hydrophilic surface: 35.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.