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IFLAB-ZINC04939813

 MMsINC code: MMs02067390
Type: Neutral
Formula: C12H15BrN2O4
SMILES:   Brc1ccc(NC(=O)CC(NCCO)C(O)=O)cc1
InChI:   InChI=1/C12H15BrN2O4/c13-8-1-3-9(4-2-8)15-11(17)7-10(12(18)19)14-5-6-16/h1-4,10,14,16H,5-7H2,(H,15,17)(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.166 g/mol  logS: -2.11952  SlogP: 0.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963412  Sterimol/B1: 2.72341  Sterimol/B2: 4.57967  Sterimol/B3: 4.64188
  Sterimol/B4: 5.04696  Sterimol/L: 14.7632 
 
 Surface and Volume Properties
  Accessible surface: 530.338  Positive charged surface: 304.897  Negative charged surface: 225.441  Volume: 263
  Hydrophobic surface: 356.4  Hydrophilic surface: 173.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.