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CHEMDIV-ZINC03188175

 MMsINC code: MMs00910211
Type: Neutral
Formula: C14H18BrNO4
SMILES:   Brc1ccc(OCC(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C14H18BrNO4/c1-9(2)7-12(14(18)19)16-13(17)8-20-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(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)=62.1998 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: 0.077615  Sterimol/B1: 1.97202  Sterimol/B2: 3.58942  Sterimol/B3: 4.97507
  Sterimol/B4: 6.37918  Sterimol/L: 17.0721 
 
 Surface and Volume Properties
  Accessible surface: 569.292  Positive charged surface: 297.166  Negative charged surface: 272.127  Volume: 287.625
  Hydrophobic surface: 398.066  Hydrophilic surface: 171.226
 
 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


MMs00910212
CHEMDIV-ZINC03188175