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BACHEM-ZINC01576237

 MMsINC code: MMs00482327
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.45073  SlogP: 2.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033612  Sterimol/B1: 2.35058  Sterimol/B2: 4.09646  Sterimol/B3: 4.5949
  Sterimol/B4: 7.40248  Sterimol/L: 17.1175 
 
 Surface and Volume Properties
  Accessible surface: 641.17  Positive charged surface: 375.794  Negative charged surface: 255.644  Volume: 340.25
  Hydrophobic surface: 402.378  Hydrophilic surface: 238.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00482328
BACHEM-ZINC01576237