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CHEMDIV-ZINC04695710

 MMsINC code: MMs00942701
Type: Neutral
Formula: C22H23NO6
SMILES:   O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C22H23NO6/c24-20(23-18-11-16(21(25)26)10-17(12-18)22(27)28)13-29-19-8-6-15(7-9-19)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,23,24)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -6.31847  SlogP: 4.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221672  Sterimol/B1: 2.49441  Sterimol/B2: 3.48102  Sterimol/B3: 4.80988
  Sterimol/B4: 6.88613  Sterimol/L: 21.5982 
 
 Surface and Volume Properties
  Accessible surface: 691.144  Positive charged surface: 440.441  Negative charged surface: 250.703  Volume: 368.75
  Hydrophobic surface: 444.121  Hydrophilic surface: 247.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00942702
CHEMDIV-ZINC04695710