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NCID-ZINC01578072

 MMsINC code: MMs02236219
Type: Neutral
Formula: C10H11BrO2
SMILES:   Brc1cc(ccc1OCC1OC1)C
InChI:   InChI=1/C10H11BrO2/c1-7-2-3-10(9(11)4-7)13-6-8-5-12-8/h2-4,8H,5-6H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.1 g/mol  logS: -3.29105  SlogP: 2.53512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203239  Sterimol/B1: 2.51432  Sterimol/B2: 2.9532  Sterimol/B3: 3.10562
  Sterimol/B4: 6.09826  Sterimol/L: 13.4369 
 
 Surface and Volume Properties
  Accessible surface: 422.108  Positive charged surface: 194.958  Negative charged surface: 227.15  Volume: 198.375
  Hydrophobic surface: 391.195  Hydrophilic surface: 30.913
 
 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.