MMsINC Database Search


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MMsINC code: MMs00762450

Type: Ionized
Formula: C₁₅H₁₅N₂O₃-

SMILES:

O=C(CC(n1nc(cc1)C)C(=O)[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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5774 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -2.7397	SlogP: 1.15944	Reactive groups: 0

Topological Properties
Globularity: 0.0635192	Sterimol/B1: 2.9567	Sterimol/B2: 3.47554	Sterimol/B3: 3.69078
Sterimol/B4: 5.89749	Sterimol/L: 16.1814

Surface and Volume Properties
Accessible surface: 517.83	Positive charged surface: 277.061	Negative charged surface: 240.769	Volume: 262.375
Hydrophobic surface: 392.973	Hydrophilic surface: 124.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00762449
CHEMBRIDGE-ZINC04125019