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CHEMBLOCK-ZINC04576458

 MMsINC code: MMs00558369
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9365 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: 0.0885489  Sterimol/B1: 2.46453  Sterimol/B2: 3.40508  Sterimol/B3: 4.29051
  Sterimol/B4: 10.2318  Sterimol/L: 15.4848 
 
 Surface and Volume Properties
  Accessible surface: 599.222  Positive charged surface: 350.295  Negative charged surface: 248.927  Volume: 324.25
  Hydrophobic surface: 426.738  Hydrophilic surface: 172.484
 
 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:


MMs00558362
CHEMBLOCK-ZINC04576458