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NCID-ZINC01578065

 MMsINC code: MMs02236213
Type: Neutral
Formula: C10H12Br2O2
SMILES:   Brc1cc(OC)ccc1OCCCBr
InChI:   InChI=1/C10H12Br2O2/c1-13-8-3-4-10(9(12)7-8)14-6-2-5-11/h3-4,7H,2,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.012 g/mol  logS: -3.87133  SlogP: 3.6215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198164  Sterimol/B1: 2.3754  Sterimol/B2: 2.37744  Sterimol/B3: 3.92818
  Sterimol/B4: 5.38558  Sterimol/L: 16.0778 
 
 Surface and Volume Properties
  Accessible surface: 474.374  Positive charged surface: 235.593  Negative charged surface: 238.781  Volume: 233
  Hydrophobic surface: 368.732  Hydrophilic surface: 105.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.