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ENAMINE-ZINC02623918

 MMsINC code: MMs01257292
Type: Neutral
Formula: C16H16N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(OCC#N)=O)c1C
InChI:   InChI=1/C16H16N2O5/c1-10-13(11(2)23-18-10)9-22-14-5-4-12(8-15(14)20-3)16(19)21-7-6-17/h4-5,8H,7,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.313 g/mol  logS: -3.28577  SlogP: 2.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122647  Sterimol/B1: 2.06271  Sterimol/B2: 4.90858  Sterimol/B3: 6.76487
  Sterimol/B4: 7.15963  Sterimol/L: 16.6958 
 
 Surface and Volume Properties
  Accessible surface: 585.789  Positive charged surface: 360.668  Negative charged surface: 225.12  Volume: 294.125
  Hydrophobic surface: 410.258  Hydrophilic surface: 175.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.