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CHEMDIV-ZINC02679885

 MMsINC code: MMs00883874
Type: Neutral
Formula: C14H18BrNO4
SMILES:   Brc1cc(OCC(=O)NC(CC(C)C)C(O)=O)ccc1
InChI:   InChI=1/C14H18BrNO4/c1-9(2)6-12(14(18)19)16-13(17)8-20-11-5-3-4-10(15)7-11/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.205 g/mol  logS: -4.25348  SlogP: 2.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083254  Sterimol/B1: 2.02101  Sterimol/B2: 3.63917  Sterimol/B3: 6.19746
  Sterimol/B4: 6.24882  Sterimol/L: 15.6559 
 
 Surface and Volume Properties
  Accessible surface: 565.904  Positive charged surface: 295.221  Negative charged surface: 270.682  Volume: 286
  Hydrophobic surface: 392.77  Hydrophilic surface: 173.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00883875
CHEMDIV-ZINC02679885