MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00838595

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.7062 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.91957	SlogP: 0.59847	Reactive groups: 0

Topological Properties
Globularity: 0.0934886	Sterimol/B1: 2.15813	Sterimol/B2: 4.4098	Sterimol/B3: 5.02882
Sterimol/B4: 5.04125	Sterimol/L: 14.1175

Surface and Volume Properties
Accessible surface: 472.479	Positive charged surface: 271.826	Negative charged surface: 195.884	Volume: 245.75
Hydrophobic surface: 319.347	Hydrophilic surface: 153.132

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

MMs00838594
CHEMDIV-ZINC00201534