MMsINC Database Search


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MMsINC code: MMs03707824

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1cc(NC(OCC)=O)ccc1C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6116 kcal/mol

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

Topological Properties
Globularity: 0.0106341	Sterimol/B1: 2.51763	Sterimol/B2: 2.871	Sterimol/B3: 3.57335
Sterimol/B4: 5.76157	Sterimol/L: 19.3051

Surface and Volume Properties
Accessible surface: 558.435	Positive charged surface: 353.977	Negative charged surface: 204.458	Volume: 278.375
Hydrophobic surface: 401.368	Hydrophilic surface: 157.067

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.