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IFLAB-ZINC05258478

 MMsINC code: MMs02087558
Type: Neutral
Formula: C16H23BrN2O4
SMILES:   Brc1ccccc1NC(=O)CC(NCCCOC(C)C)C(O)=O
InChI:   InChI=1/C16H23BrN2O4/c1-11(2)23-9-5-8-18-14(16(21)22)10-15(20)19-13-7-4-3-6-12(13)17/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.274 g/mol  logS: -3.32089  SlogP: 2.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595657  Sterimol/B1: 2.67077  Sterimol/B2: 3.72743  Sterimol/B3: 5.34396
  Sterimol/B4: 9.43832  Sterimol/L: 17.1042 
 
 Surface and Volume Properties
  Accessible surface: 647.804  Positive charged surface: 394.721  Negative charged surface: 253.083  Volume: 335.5
  Hydrophobic surface: 479.351  Hydrophilic surface: 168.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.