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ENAMINE-ZINC05391370

 MMsINC code: MMs01608863
Type: Neutral
Formula: C16H16BrNO4
SMILES:   Brc1ccc(cc1)C(=O)C(OC(=O)c1c(noc1C)CC)C
InChI:   InChI=1/C16H16BrNO4/c1-4-13-14(9(2)22-18-13)16(20)21-10(3)15(19)11-5-7-12(17)8-6-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.211 g/mol  logS: -4.75836  SlogP: 3.73609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07641  Sterimol/B1: 2.43036  Sterimol/B2: 3.27506  Sterimol/B3: 3.7152
  Sterimol/B4: 7.77003  Sterimol/L: 16.5827 
 
 Surface and Volume Properties
  Accessible surface: 572.598  Positive charged surface: 257.459  Negative charged surface: 315.139  Volume: 303
  Hydrophobic surface: 455.012  Hydrophilic surface: 117.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.