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OAKWOOD-ZINC02572563

 MMsINC code: MMs02546442
Type: Neutral
Formula: C13H14N2O3
SMILES:   O=C1NC(=O)NC(C)=C1COCc1ccccc1
InChI:   InChI=1/C13H14N2O3/c1-9-11(12(16)15-13(17)14-9)8-18-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.63934  SlogP: 1.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100591  Sterimol/B1: 1.969  Sterimol/B2: 3.64372  Sterimol/B3: 3.73433
  Sterimol/B4: 6.51503  Sterimol/L: 14.1034 
 
 Surface and Volume Properties
  Accessible surface: 474.787  Positive charged surface: 280.373  Negative charged surface: 194.414  Volume: 233
  Hydrophobic surface: 317.632  Hydrophilic surface: 157.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.