MMsINC Database Search


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MMsINC code: MMs00762449

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

OC(=O)C(n1nc(cc1)C)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O3/c1-10-3-5-12(6-4-10)14(18)9-13(15(19)20)17-8-7-11(2)16-17/h3-8,13H,9H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2039 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.47925	SlogP: 2.49414	Reactive groups: 0

Topological Properties
Globularity: 0.0536604	Sterimol/B1: 3.23009	Sterimol/B2: 3.27897	Sterimol/B3: 3.64944
Sterimol/B4: 6.57951	Sterimol/L: 16.2928

Surface and Volume Properties
Accessible surface: 523.295	Positive charged surface: 301.64	Negative charged surface: 221.655	Volume: 260.875
Hydrophobic surface: 398.878	Hydrophilic surface: 124.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00762450
CHEMBRIDGE-ZINC04125019