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CHEMBRIDGE-ZINC04906260

 MMsINC code: MMs00810375
Type: Neutral
Formula: C19H23BrO3
SMILES:   Brc1ccc(OCCOC(=O)C23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C19H23BrO3/c20-16-1-3-17(4-2-16)22-5-6-23-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2/t13-,14+,15-,19-

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Potential Energy
Epot(MMFF94)=66.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.294 g/mol  logS: -6.33169  SlogP: 4.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086514  Sterimol/B1: 2.65509  Sterimol/B2: 2.98994  Sterimol/B3: 5.17857
  Sterimol/B4: 5.91248  Sterimol/L: 17.3908 
 
 Surface and Volume Properties
  Accessible surface: 597.225  Positive charged surface: 377.88  Negative charged surface: 219.345  Volume: 327.875
  Hydrophobic surface: 569.509  Hydrophilic surface: 27.716
 
 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.