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PUBCHEM-ZINC05904128

 MMsINC code: MMs03437416
Type: Neutral
Formula: C18H22N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC\C=C/C)=O
InChI:   InChI=1/C18H22N2O5/c1-4-6-9-25-17(22)15-11(3)19-18(23)20-16(15)12-7-8-13(21)14(10-12)24-5-2/h4,6-8,10,15-16,21H,3,5,9H2,1-2H3,(H2,19,20,23)/b6-4-/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -3.08977  SlogP: 2.4895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794995  Sterimol/B1: 2.50157  Sterimol/B2: 4.15947  Sterimol/B3: 4.18138
  Sterimol/B4: 8.03462  Sterimol/L: 17.5189 
 
 Surface and Volume Properties
  Accessible surface: 626.549  Positive charged surface: 411.229  Negative charged surface: 215.32  Volume: 327.5
  Hydrophobic surface: 373.491  Hydrophilic surface: 253.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.