MMsINC Database Search


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

MMsINC code: MMs01333270

Type: Ionized
Formula: C₁₉H₁₅N₂O₄-

SMILES:

O(CC)c1ccccc1\C=C(\C(=O)Nc1cc(ccc1)C(=O)[O-])/C#N

InChI:

InChI=1/C19H16N2O4/c1-2-25-17-9-4-3-6-13(17)10-15(12-20)18(22)21-16-8-5-7-14(11-16)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0843 kcal/mol

Physical Properties
Molecular Weight: 335.339 g/mol	logS: -4.85509	SlogP: 1.99448	Reactive groups: 0

Topological Properties
Globularity: 0.0541366	Sterimol/B1: 2.4584	Sterimol/B2: 2.6164	Sterimol/B3: 5.33194
Sterimol/B4: 8.31866	Sterimol/L: 17.4472

Surface and Volume Properties
Accessible surface: 601.755	Positive charged surface: 308.865	Negative charged surface: 292.89	Volume: 319.25
Hydrophobic surface: 398.351	Hydrophilic surface: 203.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01333269
ENAMINE-ZINC03255520