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CHEMBLOCK-ZINC04576459

 MMsINC code: MMs00558378
Type: Ionized
Formula: C16H20BrN2O4+
SMILES:   Brc1ccc(cc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20-21H,6-9H2,1H3/p+1/b13-10-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -2.73246  SlogP: 0.3847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11477  Sterimol/B1: 2.77866  Sterimol/B2: 5.03492  Sterimol/B3: 5.20465
  Sterimol/B4: 7.32567  Sterimol/L: 14.9045 
 
 Surface and Volume Properties
  Accessible surface: 583.502  Positive charged surface: 339.04  Negative charged surface: 244.462  Volume: 323.75
  Hydrophobic surface: 395.572  Hydrophilic surface: 187.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00558370
CHEMBLOCK-ZINC04576459