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CHEMBLOCK-ZINC04535724

 MMsINC code: MMs00555592
Type: Neutral
Formula: C17H14BrNO3
SMILES:   Brc1cc2c(N=C(OC2=O)c2cc(OCCC)ccc2)cc1
InChI:   InChI=1/C17H14BrNO3/c1-2-8-21-13-5-3-4-11(9-13)16-19-15-7-6-12(18)10-14(15)17(20)22-16/h3-7,9-10H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=65.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.207 g/mol  logS: -6.18491  SlogP: 4.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00806358  Sterimol/B1: 2.53017  Sterimol/B2: 2.54256  Sterimol/B3: 4.1652
  Sterimol/B4: 5.47662  Sterimol/L: 19.6243 
 
 Surface and Volume Properties
  Accessible surface: 579.676  Positive charged surface: 295.884  Negative charged surface: 283.792  Volume: 298.125
  Hydrophobic surface: 480.292  Hydrophilic surface: 99.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.