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CHEMDIV-ZINC00082092

 MMsINC code: MMs00831326
Type: Tautomer
Formula: C16H19NO5
SMILES:   O(C)c1ccc(cc1)C1N(CC(O)C)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C16H19NO5/c1-9(18)8-17-14(11-4-6-12(22-3)7-5-11)13(10(2)19)15(20)16(17)21/h4-7,9,14,18,20H,8H2,1-3H3/t9-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.27711  SlogP: 1.4559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.291787  Sterimol/B1: 2.33471  Sterimol/B2: 3.10779  Sterimol/B3: 4.82985
  Sterimol/B4: 9.70513  Sterimol/L: 12.712 
 
 Surface and Volume Properties
  Accessible surface: 518.99  Positive charged surface: 357.937  Negative charged surface: 161.052  Volume: 284.75
  Hydrophobic surface: 338.265  Hydrophilic surface: 180.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00831325
CHEMDIV-ZINC00082092