MMsINC Database Search


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MMsINC code: MMs00046417

Type: Ionized
Formula: C₁₁H₁₃N₂O₃-

SMILES:

O=C([O-])c1cnccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C11H14N2O3/c1-11(2,3)10(16)13-8-4-5-12-6-7(8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8786 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -1.17135	SlogP: 0.4297	Reactive groups: 0

Topological Properties
Globularity: 0.0957516	Sterimol/B1: 3.17179	Sterimol/B2: 3.65042	Sterimol/B3: 3.65129
Sterimol/B4: 6.02769	Sterimol/L: 12.0671

Surface and Volume Properties
Accessible surface: 414.237	Positive charged surface: 264.607	Negative charged surface: 149.631	Volume: 212.125
Hydrophobic surface: 255.979	Hydrophilic surface: 158.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00046416
APOLLO-ZINC00161889