MMsINC Database Search


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MMsINC code: MMs03216259

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1ccc(NC(=O)C)cc1-c1cc(NC(=O)C)ccc1O

InChI:

InChI=1/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8885 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.50626	SlogP: 2.6816	Reactive groups: 0

Topological Properties
Globularity: 0.146981	Sterimol/B1: 2.42326	Sterimol/B2: 2.60568	Sterimol/B3: 5.03859
Sterimol/B4: 8.08153	Sterimol/L: 13.7454

Surface and Volume Properties
Accessible surface: 544.637	Positive charged surface: 338.71	Negative charged surface: 204.587	Volume: 279.75
Hydrophobic surface: 368.387	Hydrophilic surface: 176.25

Pharmacophoric Properties
Hydrogen bond donors: 4	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.