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NCID-ZINC01692354

 MMsINC code: MMs02324102
Type: Neutral
Formula: C9H8Br2O3
SMILES:   Brc1cc(Br)ccc1OC(OCC)=O
InChI:   InChI=1/C9H8Br2O3/c1-2-13-9(12)14-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.968 g/mol  logS: -4.31585  SlogP: 3.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390372  Sterimol/B1: 2.77056  Sterimol/B2: 3.18186  Sterimol/B3: 3.56326
  Sterimol/B4: 5.07096  Sterimol/L: 14.7333 
 
 Surface and Volume Properties
  Accessible surface: 449.085  Positive charged surface: 176.62  Negative charged surface: 272.465  Volume: 216.25
  Hydrophobic surface: 382.815  Hydrophilic surface: 66.27
 
 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.