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ASINEX-ZINC04172080

 MMsINC code: MMs00315124
Type: Neutral
Formula: C14H10BrNO3
SMILES:   Brc1cc2c3c(cccc3c1)C(=O)N(CCO)C2=O
InChI:   InChI=1/C14H10BrNO3/c15-9-6-8-2-1-3-10-12(8)11(7-9)14(19)16(4-5-17)13(10)18/h1-3,6-7,17H,4-5H2

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Potential Energy
Epot(MMFF94)=46.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.142 g/mol  logS: -4.70046  SlogP: 2.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625117  Sterimol/B1: 2.48439  Sterimol/B2: 3.06517  Sterimol/B3: 3.16988
  Sterimol/B4: 8.62426  Sterimol/L: 12.1647 
 
 Surface and Volume Properties
  Accessible surface: 464.492  Positive charged surface: 229.746  Negative charged surface: 223.674  Volume: 246.125
  Hydrophobic surface: 363.082  Hydrophilic surface: 101.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.