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PUBCHEM-ZINC00799500

 MMsINC code: MMs02738415
Type: Neutral
Formula: C22H23NO5
SMILES:   O(C(=O)C1CCCN(C1)C(=O)c1ccccc1-c1ccccc1C(O)=O)CC
InChI:   InChI=1/C22H23NO5/c1-2-28-22(27)15-8-7-13-23(14-15)20(24)18-11-5-3-9-16(18)17-10-4-6-12-19(17)21(25)26/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.86504  SlogP: 3.4671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238946  Sterimol/B1: 3.19856  Sterimol/B2: 4.89067  Sterimol/B3: 5.93094
  Sterimol/B4: 6.53758  Sterimol/L: 15.9299 
 
 Surface and Volume Properties
  Accessible surface: 619.059  Positive charged surface: 413.087  Negative charged surface: 205.448  Volume: 362
  Hydrophobic surface: 482.114  Hydrophilic surface: 136.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02738416
PUBCHEM-ZINC00799500