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ENAMINE-ZINC03533576

 MMsINC code: MMs01495031
Type: Neutral
Formula: C13H11BrClNO3
SMILES:   Brc1cc(C)c(OC(=O)c2c(noc2C)C)c(Cl)c1
InChI:   InChI=1/C13H11BrClNO3/c1-6-4-9(14)5-10(15)12(6)18-13(17)11-7(2)16-19-8(11)3/h4-5H,1-3H3

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Potential Energy
Epot(MMFF94)=69.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.592 g/mol  logS: -4.75722  SlogP: 4.23496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368032  Sterimol/B1: 2.22099  Sterimol/B2: 2.57642  Sterimol/B3: 3.58095
  Sterimol/B4: 7.21457  Sterimol/L: 14.3989 
 
 Surface and Volume Properties
  Accessible surface: 490.315  Positive charged surface: 178.473  Negative charged surface: 311.842  Volume: 264.625
  Hydrophobic surface: 435.433  Hydrophilic surface: 54.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.