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PUBCHEM-ZINC00400100

 MMsINC code: MMs02675401
Type: Neutral
Formula: C11H13BrO2
SMILES:   Brc1cc(OC2OCCCC2)ccc1
InChI:   InChI=1/C11H13BrO2/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.127 g/mol  logS: -3.30317  SlogP: 3.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06284  Sterimol/B1: 2.66494  Sterimol/B2: 3.14434  Sterimol/B3: 3.32702
  Sterimol/B4: 6.0509  Sterimol/L: 12.2107 
 
 Surface and Volume Properties
  Accessible surface: 429.541  Positive charged surface: 239.187  Negative charged surface: 190.353  Volume: 211.875
  Hydrophobic surface: 414.818  Hydrophilic surface: 14.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.