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CHEMBLOCK-ZINC04697970

 MMsINC code: MMs00570483
Type: Neutral
Formula: C15H17BrN2O4
SMILES:   BrC1=CN(COCCOCc2ccccc2C)C(=O)NC1=O
InChI:   InChI=1/C15H17BrN2O4/c1-11-4-2-3-5-12(11)9-21-6-7-22-10-18-8-13(16)14(19)17-15(18)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=37.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.215 g/mol  logS: -3.69874  SlogP: 2.64912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705849  Sterimol/B1: 3.44791  Sterimol/B2: 4.10592  Sterimol/B3: 4.75597
  Sterimol/B4: 6.0726  Sterimol/L: 15.3869 
 
 Surface and Volume Properties
  Accessible surface: 578.952  Positive charged surface: 316.64  Negative charged surface: 262.313  Volume: 302.875
  Hydrophobic surface: 445.791  Hydrophilic surface: 133.161
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.