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ENAMINE-ZINC03417161

 MMsINC code: MMs01429615
Type: Neutral
Formula: C21H18BrNO3
SMILES:   Brc1ccc(cc1)C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C21H18BrNO3/c1-2-23(19-9-5-7-15-6-3-4-8-18(15)19)20(24)14-26-21(25)16-10-12-17(22)13-11-16/h3-13H,2,14H2,1H3

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Potential Energy
Epot(MMFF94)=115.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.283 g/mol  logS: -6.95253  SlogP: 4.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116725  Sterimol/B1: 2.56909  Sterimol/B2: 4.16874  Sterimol/B3: 5.78921
  Sterimol/B4: 7.4361  Sterimol/L: 18.2032 
 
 Surface and Volume Properties
  Accessible surface: 633.962  Positive charged surface: 298.776  Negative charged surface: 326.625  Volume: 357.875
  Hydrophobic surface: 552.192  Hydrophilic surface: 81.77
 
 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.