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PUBCHEM-ZINC01249578

 MMsINC code: MMs02791250
Type: Ionized
Formula: C19H17BrNO3-
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)/p-1/b21-12+/t16-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=73.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.253 g/mol  logS: -4.80313  SlogP: 2.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573865  Sterimol/B1: 3.16091  Sterimol/B2: 3.23216  Sterimol/B3: 5.24512
  Sterimol/B4: 6.6571  Sterimol/L: 16.8118 
 
 Surface and Volume Properties
  Accessible surface: 589.111  Positive charged surface: 278.722  Negative charged surface: 310.389  Volume: 328.25
  Hydrophobic surface: 479.691  Hydrophilic surface: 109.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02791249
PUBCHEM-ZINC01249578