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ENAMINE-ZINC03520103

 MMsINC code: MMs01488323
Type: Neutral
Formula: C15H14N2O4
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC#N)=O)c1C
InChI:   InChI=1/C15H14N2O4/c1-10-14(11(2)21-17-10)9-20-13-5-3-4-12(8-13)15(18)19-7-6-16/h3-5,8H,7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.23539  SlogP: 2.81722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101882  Sterimol/B1: 2.09678  Sterimol/B2: 3.42107  Sterimol/B3: 5.13282
  Sterimol/B4: 7.16048  Sterimol/L: 17.4614 
 
 Surface and Volume Properties
  Accessible surface: 543.282  Positive charged surface: 301.895  Negative charged surface: 241.387  Volume: 268.625
  Hydrophobic surface: 374.093  Hydrophilic surface: 169.189
 
 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.