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PUBCHEM-ZINC01433161

 MMsINC code: MMs02805144
Type: Ionized
Formula: C22H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CC(CCC1)CC(=O)[O-]
InChI:   InChI=1/C22H23NO4/c24-21(25)12-15-6-5-11-23(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11-14H2,(H,24,25)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.421 g/mol  logS: -4.75357  SlogP: 2.7875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700369  Sterimol/B1: 3.44326  Sterimol/B2: 4.28306  Sterimol/B3: 4.60814
  Sterimol/B4: 7.63413  Sterimol/L: 16.8183 
 
 Surface and Volume Properties
  Accessible surface: 620.785  Positive charged surface: 360.943  Negative charged surface: 249.758  Volume: 355.5
  Hydrophobic surface: 495.971  Hydrophilic surface: 124.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02805143
PUBCHEM-ZINC01433161