MMsINC Database Search


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MMsINC code: MMs01226108

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=N\NC(OCC)=O

InChI:

InChI=1/C12H16N2O4/c1-4-18-12(15)14-13-8-9-5-6-10(16-2)11(7-9)17-3/h5-8H,4H2,1-3H3,(H,14,15)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8743 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -2.27504	SlogP: 1.7838	Reactive groups: 0

Topological Properties
Globularity: 0.012417	Sterimol/B1: 2.37577	Sterimol/B2: 2.3761	Sterimol/B3: 3.59268
Sterimol/B4: 6.06308	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 516.032	Positive charged surface: 395.793	Negative charged surface: 120.24	Volume: 243.125
Hydrophobic surface: 377.243	Hydrophilic surface: 138.789

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.