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ENAMINE-ZINC03360890

 MMsINC code: MMs01395821
Type: Neutral
Formula: C16H16N2O4
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OC(C#N)C)=O)c1C
InChI:   InChI=1/C16H16N2O4/c1-10(8-17)21-16(19)13-5-4-6-14(7-13)20-9-15-11(2)18-22-12(15)3/h4-7,10H,9H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.5626  SlogP: 3.20572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892134  Sterimol/B1: 2.33605  Sterimol/B2: 4.05802  Sterimol/B3: 4.32268
  Sterimol/B4: 6.79247  Sterimol/L: 17.0945 
 
 Surface and Volume Properties
  Accessible surface: 567.881  Positive charged surface: 309.316  Negative charged surface: 258.565  Volume: 285.625
  Hydrophobic surface: 403.707  Hydrophilic surface: 164.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.