MMsINC Database Search


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MMsINC code: MMs02215831

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1cc(NC(=O)Nc2ccc(cc2)C(OCC)=O)ccc1

InChI:

InChI=1/C16H16N2O4/c1-2-22-15(20)11-6-8-12(9-7-11)17-16(21)18-13-4-3-5-14(19)10-13/h3-10,19H,2H2,1H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5884 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.59904	SlogP: 3.2129	Reactive groups: 0

Topological Properties
Globularity: 0.0178072	Sterimol/B1: 2.43889	Sterimol/B2: 3.51394	Sterimol/B3: 3.96877
Sterimol/B4: 4.86468	Sterimol/L: 19.0568

Surface and Volume Properties
Accessible surface: 571.911	Positive charged surface: 354.892	Negative charged surface: 217.019	Volume: 280
Hydrophobic surface: 395.207	Hydrophilic surface: 176.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.