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PUBCHEM-ZINC01249578

 MMsINC code: MMs02791249
Type: Neutral
Formula: C19H18BrNO3
SMILES:   Brc1cc(\C=N\C2CC(CC2)(C(O)=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C19H18BrNO3/c20-15-6-7-17(22)13(10-15)12-21-16-8-9-19(11-16,18(23)24)14-4-2-1-3-5-14/h1-7,10,12,16,22H,8-9,11H2,(H,23,24)/b21-12+/t16-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=95.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.261 g/mol  logS: -4.54268  SlogP: 4.1487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073238  Sterimol/B1: 2.42158  Sterimol/B2: 3.11162  Sterimol/B3: 5.28337
  Sterimol/B4: 6.69724  Sterimol/L: 17.3856 
 
 Surface and Volume Properties
  Accessible surface: 593.268  Positive charged surface: 308.528  Negative charged surface: 284.74  Volume: 330.375
  Hydrophobic surface: 479.052  Hydrophilic surface: 114.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02791250
PUBCHEM-ZINC01249578