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CHEMBRIDGE-ZINC00319213

 MMsINC code: MMs00608389
Type: Neutral
Formula: C14H18BrNO3
SMILES:   Brc1ccc(cc1)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C14H18BrNO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.206 g/mol  logS: -4.58899  SlogP: 2.7666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137507  Sterimol/B1: 2.03877  Sterimol/B2: 3.44095  Sterimol/B3: 5.20893
  Sterimol/B4: 7.88133  Sterimol/L: 14.7929 
 
 Surface and Volume Properties
  Accessible surface: 552.787  Positive charged surface: 304.932  Negative charged surface: 247.855  Volume: 283
  Hydrophobic surface: 449.206  Hydrophilic surface: 103.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.