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CHEMBLOCK-ZINC04697962

 MMsINC code: MMs00570475
Type: Neutral
Formula: C14H15BrN2O4
SMILES:   BrC1=CN(COCCOc2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C14H15BrN2O4/c1-10-2-4-11(5-3-10)21-7-6-20-9-17-8-12(15)13(18)16-14(17)19/h2-5,8H,6-7,9H2,1H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=35.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.188 g/mol  logS: -3.63292  SlogP: 2.24492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593292  Sterimol/B1: 3.79411  Sterimol/B2: 4.01572  Sterimol/B3: 4.85848
  Sterimol/B4: 4.92399  Sterimol/L: 16.4004 
 
 Surface and Volume Properties
  Accessible surface: 563.568  Positive charged surface: 305.517  Negative charged surface: 258.051  Volume: 284.375
  Hydrophobic surface: 428.445  Hydrophilic surface: 135.123
 
 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.