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ENAMINE-ZINC05937179

 MMsINC code: MMs01646166
Type: Neutral
Formula: C20H24BrNO4
SMILES:   Brc1ccc(OCC(=O)Nc2cc(OCCC)c(OCCC)cc2)cc1
InChI:   InChI=1/C20H24BrNO4/c1-3-11-24-18-10-7-16(13-19(18)25-12-4-2)22-20(23)14-26-17-8-5-15(21)6-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=99.3171 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: 0.017859  Sterimol/B1: 1.98172  Sterimol/B2: 2.79068  Sterimol/B3: 2.95041
  Sterimol/B4: 11.6793  Sterimol/L: 21.2381 
 
 Surface and Volume Properties
  Accessible surface: 724.812  Positive charged surface: 439.735  Negative charged surface: 285.077  Volume: 372.5
  Hydrophobic surface: 614.828  Hydrophilic surface: 109.984
 
 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.