MMsINC Database Search


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MMsINC code: MMs03835375

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)/C(=N\NC(OCC)=O)/C

InChI:

InChI=1/C13H16N2O4/c1-3-17-13(16)15-14-9(2)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6846 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.73004	SlogP: 1.9279	Reactive groups: 0

Topological Properties
Globularity: 0.0364725	Sterimol/B1: 3.05633	Sterimol/B2: 3.298	Sterimol/B3: 3.87116
Sterimol/B4: 5.03258	Sterimol/L: 16.5907

Surface and Volume Properties
Accessible surface: 516.621	Positive charged surface: 365.346	Negative charged surface: 151.275	Volume: 249
Hydrophobic surface: 398.631	Hydrophilic surface: 117.99

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.