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IBS-ZINC02223304

 MMsINC code: MMs01807745
Type: Ionized
Formula: C16H20ClN2O4+
SMILES:   Clc1cc2c(OC(=O)C=C2C[NH+]2CCN(CC2)CCO)cc1O
InChI:   InChI=1/C16H19ClN2O4/c17-13-8-12-11(7-16(22)23-15(12)9-14(13)21)10-19-3-1-18(2-4-19)5-6-20/h7-9,20-21H,1-6,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -2.87062  SlogP: -0.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103234  Sterimol/B1: 3.17161  Sterimol/B2: 3.50109  Sterimol/B3: 3.71046
  Sterimol/B4: 8.38313  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 556.698  Positive charged surface: 358.935  Negative charged surface: 197.762  Volume: 307.25
  Hydrophobic surface: 390.397  Hydrophilic surface: 166.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01807744
IBS-ZINC02223304