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IBS-ZINC00535280

 MMsINC code: MMs01749230
Type: Neutral
Formula: C17H18N2O4
SMILES:   O1C(C)=C(C)C(C(C(OCC)=O)=C1NC#N)c1ccc(O)cc1
InChI:   InChI=1/C17H18N2O4/c1-4-22-17(21)15-14(12-5-7-13(20)8-6-12)10(2)11(3)23-16(15)19-9-18/h5-8,14,19-20H,4H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.59068  SlogP: 2.64528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230439  Sterimol/B1: 4.1084  Sterimol/B2: 4.21594  Sterimol/B3: 5.66149
  Sterimol/B4: 7.38878  Sterimol/L: 13.3353 
 
 Surface and Volume Properties
  Accessible surface: 562.333  Positive charged surface: 348.349  Negative charged surface: 213.983  Volume: 297.625
  Hydrophobic surface: 356.267  Hydrophilic surface: 206.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.