MMsINC Database Search


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MMsINC code: MMs00089094

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(NC(=O)C)C

InChI:

InChI=1/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8159 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.59972	SlogP: 0.59847	Reactive groups: 0

Topological Properties
Globularity: 0.22864	Sterimol/B1: 2.48832	Sterimol/B2: 4.94329	Sterimol/B3: 5.01671
Sterimol/B4: 5.67383	Sterimol/L: 11.8961

Surface and Volume Properties
Accessible surface: 475.592	Positive charged surface: 264.304	Negative charged surface: 208.444	Volume: 247.75
Hydrophobic surface: 315.277	Hydrophilic surface: 160.315

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

MMs00089093
ASINEX-ZINC00192488