MMsINC Database Search


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

MMsINC code: MMs01679823

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H18N2O4/c22-17-12-16(20-15-8-6-14(7-9-15)19(24)25)18(23)21(17)11-10-13-4-2-1-3-5-13/h1-9,16,20H,10-12H2,(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7384 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -3.72521	SlogP: 0.83217	Reactive groups: 0

Topological Properties
Globularity: 0.0431679	Sterimol/B1: 2.88483	Sterimol/B2: 3.38638	Sterimol/B3: 3.81449
Sterimol/B4: 6.51866	Sterimol/L: 19.0994

Surface and Volume Properties
Accessible surface: 596.851	Positive charged surface: 315.436	Negative charged surface: 281.415	Volume: 317.5
Hydrophobic surface: 427.778	Hydrophilic surface: 169.073

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:

MMs01679822
ENAMINE-ZINC06588827