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PUBCHEM-ZINC05122888

 MMsINC code: MMs03205433
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(C)c1cc(ccc1OC)C/C(=N/OC(=O)C)/N
InChI:   InChI=1/C12H16N2O4/c1-8(15)18-14-12(13)7-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7H2,1-3H3,(H2,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -2.32992  SlogP: 1.08157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30728  Sterimol/B1: 2.54947  Sterimol/B2: 3.75261  Sterimol/B3: 5.52459
  Sterimol/B4: 6.73502  Sterimol/L: 12.9092 
 
 Surface and Volume Properties
  Accessible surface: 498.374  Positive charged surface: 385.917  Negative charged surface: 112.457  Volume: 238.75
  Hydrophobic surface: 370.42  Hydrophilic surface: 127.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.