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ENAMINE-ZINC05937831

 MMsINC code: MMs01646847
Type: Neutral
Formula: C20H24BrNO4
SMILES:   Brc1cc(OCC(=O)Nc2cc(OCCC)c(OCCC)cc2)ccc1
InChI:   InChI=1/C20H24BrNO4/c1-3-10-24-18-9-8-16(13-19(18)25-11-4-2)22-20(23)14-26-17-7-5-6-15(21)12-17/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=97.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.319 g/mol  logS: -5.6808  SlogP: 5.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188638  Sterimol/B1: 1.98736  Sterimol/B2: 2.99373  Sterimol/B3: 3.59296
  Sterimol/B4: 11.6705  Sterimol/L: 19.7825 
 
 Surface and Volume Properties
  Accessible surface: 731.792  Positive charged surface: 440.35  Negative charged surface: 291.442  Volume: 374.5
  Hydrophobic surface: 619.89  Hydrophilic surface: 111.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.