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NIH-ZINC06530304

 MMsINC code: MMs02538851
Type: Tautomer
Formula: C20H25NO5
SMILES:   O(C)c1ccc(cc1)C1\C(=C(/OCC)\O)\C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-8-10-15(24-5)11-9-14/h8-11,16,18,23H,3,6-7H2,1-2,4-5H3/b20-17+/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.57433  SlogP: 3.7524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199978  Sterimol/B1: 2.43047  Sterimol/B2: 4.36457  Sterimol/B3: 4.66335
  Sterimol/B4: 11.1793  Sterimol/L: 16.5476 
 
 Surface and Volume Properties
  Accessible surface: 642.893  Positive charged surface: 466.025  Negative charged surface: 176.868  Volume: 352.875
  Hydrophobic surface: 505.418  Hydrophilic surface: 137.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02538849
NIH-ZINC06530304