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CHEMBRIDGE-ZINC02865594

 MMsINC code: MMs00729350
Type: Neutral
Formula: C18H23BrN2O4
SMILES:   Brc1cc(OC)c2OC(=O)C(=Cc2c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H23BrN2O4/c1-4-21(5-2)8-6-7-20-17(22)14-10-12-9-13(19)11-15(24-3)16(12)25-18(14)23/h9-11H,4-8H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=66.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.296 g/mol  logS: -4.84801  SlogP: 2.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241164  Sterimol/B1: 2.32524  Sterimol/B2: 3.47864  Sterimol/B3: 4.89842
  Sterimol/B4: 6.36536  Sterimol/L: 19.52 
 
 Surface and Volume Properties
  Accessible surface: 666.458  Positive charged surface: 419.686  Negative charged surface: 246.772  Volume: 352.5
  Hydrophobic surface: 519.725  Hydrophilic surface: 146.733
 
 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


MMs00729351
CHEMBRIDGE-ZINC02865594