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CHEMBLOCK-ZINC04689764

 MMsINC code: MMs00569564
Type: Ionized
Formula: C19H19ClNO3-
SMILES:   Clc1ccc(cc1)C(NC(=O)CCCc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C19H20ClNO3/c20-16-11-9-15(10-12-16)17(13-19(23)24)21-18(22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,22)(H,23,24)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.818 g/mol  logS: -4.63002  SlogP: 2.75567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749039  Sterimol/B1: 3.20686  Sterimol/B2: 4.2608  Sterimol/B3: 5.69019
  Sterimol/B4: 7.06348  Sterimol/L: 16.4721 
 
 Surface and Volume Properties
  Accessible surface: 624.167  Positive charged surface: 319.789  Negative charged surface: 304.378  Volume: 328.375
  Hydrophobic surface: 511.425  Hydrophilic surface: 112.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00569563
CHEMBLOCK-ZINC04689764