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IBS-ZINC02131421

 MMsINC code: MMs01793004
Type: Ionized
Formula: C24H23ClNO5+
SMILES:   Clc1cc2C=C(C3=CC(Oc4c3ccc(O)c4C[NH+](CCCC)C)=O)C(Oc2cc1)=O
InChI:   InChI=1/C24H22ClNO5/c1-3-4-9-26(2)13-19-20(27)7-6-16-17(12-22(28)31-23(16)19)18-11-14-10-15(25)5-8-21(14)30-24(18)29/h5-8,10-12,27H,3-4,9,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.903 g/mol  logS: -7.23424  SlogP: 3.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541068  Sterimol/B1: 2.28691  Sterimol/B2: 4.45132  Sterimol/B3: 4.50748
  Sterimol/B4: 8.88182  Sterimol/L: 20.4193 
 
 Surface and Volume Properties
  Accessible surface: 712.937  Positive charged surface: 426.908  Negative charged surface: 286.029  Volume: 408.625
  Hydrophobic surface: 520.656  Hydrophilic surface: 192.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01793003
IBS-ZINC02131421