MMsINC Database Search


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MMsINC code: MMs01706556

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)NC(C)c1ccccc1)=O)C

InChI:

InChI=1/C15H16N2O4/c1-10-8-13(21-17-10)15(19)20-9-14(18)16-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1441 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.14695	SlogP: 2.11272	Reactive groups: 0

Topological Properties
Globularity: 0.0372015	Sterimol/B1: 3.24099	Sterimol/B2: 3.87419	Sterimol/B3: 4.1318
Sterimol/B4: 4.15611	Sterimol/L: 18.8078

Surface and Volume Properties
Accessible surface: 561.743	Positive charged surface: 320.274	Negative charged surface: 241.469	Volume: 270.625
Hydrophobic surface: 429.281	Hydrophilic surface: 132.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.