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CHEMSTAR-ZINC04545779

 MMsINC code: MMs01117179
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(C(C(O)=O)C)c1ccc(cc1OC)\C=C(/C(=O)NC1CCCCC1)\C#N
InChI:   InChI=1/C20H24N2O5/c1-13(20(24)25)27-17-9-8-14(11-18(17)26-2)10-15(12-21)19(23)22-16-6-4-3-5-7-16/h8-11,13,16H,3-7H2,1-2H3,(H,22,23)(H,24,25)/b15-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.31874  SlogP: 2.90298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131121  Sterimol/B1: 2.43799  Sterimol/B2: 4.43264  Sterimol/B3: 5.99846
  Sterimol/B4: 8.44802  Sterimol/L: 14.8941 
 
 Surface and Volume Properties
  Accessible surface: 667.628  Positive charged surface: 465.168  Negative charged surface: 202.459  Volume: 355.875
  Hydrophobic surface: 453.695  Hydrophilic surface: 213.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01117180
CHEMSTAR-ZINC04545779