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ENAMINE-ZINC01792316

 MMsINC code: MMs01244359
Type: Neutral
Formula: C13H14N2O3
SMILES:   Oc1ccc(cc1)\C=C(/C(=O)NCCOC)\C#N
InChI:   InChI=1/C13H14N2O3/c1-18-7-6-15-13(17)11(9-14)8-10-2-4-12(16)5-3-10/h2-5,8,16H,6-7H2,1H3,(H,15,17)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.20448  SlogP: 1.06178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180045  Sterimol/B1: 2.38162  Sterimol/B2: 2.4618  Sterimol/B3: 3.25819
  Sterimol/B4: 5.83655  Sterimol/L: 16.1931 
 
 Surface and Volume Properties
  Accessible surface: 497.652  Positive charged surface: 332.199  Negative charged surface: 165.453  Volume: 238.5
  Hydrophobic surface: 344.001  Hydrophilic surface: 153.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.