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CHEMBLOCK-ZINC04751658

 MMsINC code: MMs00576871
Type: Neutral
Formula: C16H19BrN2O4
SMILES:   Brc1cc(OC)c2OC(=O)C(=Cc2c1)C(=O)NCCCN(C)C
InChI:   InChI=1/C16H19BrN2O4/c1-19(2)6-4-5-18-15(20)12-8-10-7-11(17)9-13(22-3)14(10)23-16(12)21/h7-9H,4-6H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=66.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.242 g/mol  logS: -4.19359  SlogP: 1.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169737  Sterimol/B1: 2.31131  Sterimol/B2: 3.65367  Sterimol/B3: 3.98329
  Sterimol/B4: 6.16375  Sterimol/L: 19.1009 
 
 Surface and Volume Properties
  Accessible surface: 610.714  Positive charged surface: 407.283  Negative charged surface: 203.431  Volume: 320.375
  Hydrophobic surface: 505.231  Hydrophilic surface: 105.483
 
 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


MMs00576872
CHEMBLOCK-ZINC04751658