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PUBCHEM-ZINC00394548

 MMsINC code: MMs02672728
Type: Neutral
Formula: C10H13BrO
SMILES:   Brc1ccc(cc1)C(O)CCC
InChI:   InChI=1/C10H13BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.117 g/mol  logS: -3.29049  SlogP: 3.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10672  Sterimol/B1: 2.38924  Sterimol/B2: 3.51291  Sterimol/B3: 3.68271
  Sterimol/B4: 4.45894  Sterimol/L: 13.8458 
 
 Surface and Volume Properties
  Accessible surface: 408.674  Positive charged surface: 204.153  Negative charged surface: 204.521  Volume: 195.875
  Hydrophobic surface: 348.978  Hydrophilic surface: 59.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.