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ASINEX-ZINC03092825

 MMsINC code: MMs00285679
Type: Neutral
Formula: C20H26NO5P
SMILES:   P(OCCC)(OCCC)(=O)C(Nc1cc(ccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C20H26NO5P/c1-3-13-25-27(24,26-14-4-2)19(16-9-6-5-7-10-16)21-18-12-8-11-17(15-18)20(22)23/h5-12,15,19,21H,3-4,13-14H2,1-2H3,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -3.87817  SlogP: 4.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286382  Sterimol/B1: 2.14845  Sterimol/B2: 4.39167  Sterimol/B3: 6.48525
  Sterimol/B4: 10.5633  Sterimol/L: 17.2793 
 
 Surface and Volume Properties
  Accessible surface: 702.074  Positive charged surface: 445.491  Negative charged surface: 256.583  Volume: 377
  Hydrophobic surface: 533.31  Hydrophilic surface: 168.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs00285680
ASINEX-ZINC03092825