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PUBCHEM-ZINC06791210

 MMsINC code: MMs03859926
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC(CC)C)=O
InChI:   InChI=1/C17H22N2O5/c1-5-9(2)24-16(21)14-10(3)18-17(22)19-15(14)11-6-7-12(20)13(8-11)23-4/h6-9,14-15,20H,3,5H2,1-2,4H3,(H2,18,19,22)/t9-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -2.79212  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120135  Sterimol/B1: 2.8273  Sterimol/B2: 3.44466  Sterimol/B3: 4.8537
  Sterimol/B4: 8.07054  Sterimol/L: 15.0902 
 
 Surface and Volume Properties
  Accessible surface: 583.651  Positive charged surface: 402.642  Negative charged surface: 181.009  Volume: 314.125
  Hydrophobic surface: 357.839  Hydrophilic surface: 225.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.