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ASINEX-ZINC03336033

 MMsINC code: MMs00288575
Type: Neutral
Formula: C10H13BrO
SMILES:   BrCCOc1c(cccc1C)C
InChI:   InChI=1/C10H13BrO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.117 g/mol  logS: -2.84973  SlogP: 3.07714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801186  Sterimol/B1: 2.29435  Sterimol/B2: 2.7468  Sterimol/B3: 2.93367
  Sterimol/B4: 7.21862  Sterimol/L: 11.5637 
 
 Surface and Volume Properties
  Accessible surface: 396.821  Positive charged surface: 211.563  Negative charged surface: 185.258  Volume: 198.5
  Hydrophobic surface: 312.134  Hydrophilic surface: 84.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.