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ENAMINE-ZINC03519403

 MMsINC code: MMs01487975
Type: Neutral
Formula: C21H18N2O4
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCc2ccccc2C#N)=O)c1C
InChI:   InChI=1/C21H18N2O4/c1-14-20(15(2)27-23-14)13-25-19-9-5-8-16(10-19)21(24)26-12-18-7-4-3-6-17(18)11-22/h3-10H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -4.97685  SlogP: 4.63192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582537  Sterimol/B1: 2.05026  Sterimol/B2: 5.15331  Sterimol/B3: 5.22168
  Sterimol/B4: 7.15828  Sterimol/L: 19.4447 
 
 Surface and Volume Properties
  Accessible surface: 650.772  Positive charged surface: 336.719  Negative charged surface: 314.053  Volume: 347
  Hydrophobic surface: 505.469  Hydrophilic surface: 145.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.