MMsINC Database Search


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MMsINC code: MMs00920394

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1nc(cc1C(C)C)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H16N2O4/c1-9(2)13-8-12(17-21-13)14(18)16-11-7-5-4-6-10(11)15(19)20-3/h4-9H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.013 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.2528	SlogP: 2.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0336128	Sterimol/B1: 2.4408	Sterimol/B2: 4.26404	Sterimol/B3: 4.59416
Sterimol/B4: 6.45321	Sterimol/L: 15.6398

Surface and Volume Properties
Accessible surface: 535.583	Positive charged surface: 347.114	Negative charged surface: 188.469	Volume: 271.5
Hydrophobic surface: 400.428	Hydrophilic surface: 135.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.