MMsINC Database Search


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

MMsINC code: MMs03957330

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C#N)CC(CC(=O)[O-])C

InChI:

InChI=1/C13H14N2O3/c1-9(7-13(17)18)6-12(16)15-11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8559 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.67502	SlogP: 0.662984	Reactive groups: 0

Topological Properties
Globularity: 0.0368871	Sterimol/B1: 2.31747	Sterimol/B2: 2.76621	Sterimol/B3: 4.17963
Sterimol/B4: 4.83545	Sterimol/L: 17.6362

Surface and Volume Properties
Accessible surface: 484.804	Positive charged surface: 255.434	Negative charged surface: 229.37	Volume: 234.25
Hydrophobic surface: 257.865	Hydrophilic surface: 226.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03957329
VITASM-ZINC04691263