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ENAMINE-ZINC03418467

 MMsINC code: MMs01430431
Type: Neutral
Formula: C17H18N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(OC(C#N)C)=O)c1C
InChI:   InChI=1/C17H18N2O5/c1-10(8-18)23-17(20)13-5-6-15(16(7-13)21-4)22-9-14-11(2)19-24-12(14)3/h5-7,10H,9H2,1-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -3.61298  SlogP: 3.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114768  Sterimol/B1: 2.0988  Sterimol/B2: 4.19191  Sterimol/B3: 6.92577
  Sterimol/B4: 7.12588  Sterimol/L: 16.9788 
 
 Surface and Volume Properties
  Accessible surface: 612.121  Positive charged surface: 371.167  Negative charged surface: 240.954  Volume: 312.75
  Hydrophobic surface: 441.334  Hydrophilic surface: 170.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.