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CHEMDIV-ZINC02027801

 MMsINC code: MMs00869903
Type: Neutral
Formula: C14H13BrO4
SMILES:   Brc1oc(cc1)C(Oc1ccc(OCCC)cc1)=O
InChI:   InChI=1/C14H13BrO4/c1-2-9-17-10-3-5-11(6-4-10)18-14(16)12-7-8-13(15)19-12/h3-8H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=59.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.158 g/mol  logS: -5.23152  SlogP: 4.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323763  Sterimol/B1: 2.90185  Sterimol/B2: 3.15435  Sterimol/B3: 4.28746
  Sterimol/B4: 4.85196  Sterimol/L: 18.8282 
 
 Surface and Volume Properties
  Accessible surface: 549.14  Positive charged surface: 274.775  Negative charged surface: 274.365  Volume: 265.125
  Hydrophobic surface: 473.235  Hydrophilic surface: 75.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.