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CHEMBRIDGE-ZINC00462928

 MMsINC code: MMs00623623
Type: Neutral
Formula: C13H15BrO3
SMILES:   Brc1cc(cc(OC)c1OC1CCCC1)C=O
InChI:   InChI=1/C13H15BrO3/c1-16-12-7-9(8-15)6-11(14)13(12)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=72.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.164 g/mol  logS: -3.53806  SlogP: 3.5916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558895  Sterimol/B1: 2.48201  Sterimol/B2: 3.29367  Sterimol/B3: 3.30562
  Sterimol/B4: 8.12978  Sterimol/L: 12.9767 
 
 Surface and Volume Properties
  Accessible surface: 474.115  Positive charged surface: 311.784  Negative charged surface: 162.331  Volume: 247.125
  Hydrophobic surface: 403.979  Hydrophilic surface: 70.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.