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IBS-ZINC02138662

 MMsINC code: MMs01794395
Type: Ionized
Formula: C24H21ClNO5+
SMILES:   Clc1cc2C=C(C3=CC(Oc4c3ccc(O)c4C[NH+]3CCCCC3)=O)C(Oc2cc1)=O
InChI:   InChI=1/C24H20ClNO5/c25-15-4-7-21-14(10-15)11-18(24(29)30-21)17-12-22(28)31-23-16(17)5-6-20(27)19(23)13-26-8-2-1-3-9-26/h4-7,10-12,27H,1-3,8-9,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.887 g/mol  logS: -6.94419  SlogP: 3.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770751  Sterimol/B1: 3.70997  Sterimol/B2: 4.52206  Sterimol/B3: 4.69243
  Sterimol/B4: 6.06479  Sterimol/L: 19.2486 
 
 Surface and Volume Properties
  Accessible surface: 681.687  Positive charged surface: 398.124  Negative charged surface: 283.564  Volume: 393.625
  Hydrophobic surface: 524.592  Hydrophilic surface: 157.095
 
 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:


MMs01794394
IBS-ZINC02138662