MMsINC Database Search


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MMsINC code: MMs03960459

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(O\N=C(/N)\c1ccccc1)=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H16N2O4/c1-20-13-8-5-9-14(10-13)21-11-15(19)22-18-16(17)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.811 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.05543	SlogP: 1.9377	Reactive groups: 0

Topological Properties
Globularity: 0.0029212	Sterimol/B1: 2.37436	Sterimol/B2: 2.37858	Sterimol/B3: 3.45366
Sterimol/B4: 5.24903	Sterimol/L: 20.0027

Surface and Volume Properties
Accessible surface: 574.768	Positive charged surface: 363.447	Negative charged surface: 211.321	Volume: 281.875
Hydrophobic surface: 448.302	Hydrophilic surface: 126.466

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.