MMsINC Database Search


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MMsINC code: MMs00139326

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C17H16N2O4/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.903 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.64256	SlogP: 2.8701	Reactive groups: 0

Topological Properties
Globularity: 0.033311	Sterimol/B1: 2.55261	Sterimol/B2: 2.87875	Sterimol/B3: 3.49469
Sterimol/B4: 9.35518	Sterimol/L: 17.2363

Surface and Volume Properties
Accessible surface: 583.191	Positive charged surface: 351.884	Negative charged surface: 225.613	Volume: 293.25
Hydrophobic surface: 472.218	Hydrophilic surface: 110.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.