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PUBCHEM-ZINC06344891

 MMsINC code: MMs03678420
Type: Ionized
Formula: C22H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CC(CCC1)C(=O)[O-]
InChI:   InChI=1/C22H23NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,23,26)(H,24,25)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.421 g/mol  logS: -5.06133  SlogP: 2.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248743  Sterimol/B1: 2.96725  Sterimol/B2: 3.4506  Sterimol/B3: 3.46255
  Sterimol/B4: 7.90887  Sterimol/L: 18.4827 
 
 Surface and Volume Properties
  Accessible surface: 635.464  Positive charged surface: 379.057  Negative charged surface: 247.736  Volume: 353.25
  Hydrophobic surface: 503.791  Hydrophilic surface: 131.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03678419
PUBCHEM-ZINC06344891