MMsINC Database Search


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

MMsINC code: MMs03956860

Type: Ionized
Formula: C₁₉H₁₅N₂O₄-

SMILES:

O=C/1N(Cc2ccc(cc2)C)C(=O)N\C\1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H16N2O4/c1-12-2-4-14(5-3-12)11-21-17(22)16(20-19(21)25)10-13-6-8-15(9-7-13)18(23)24/h2-10H,11H2,1H3,(H,20,25)(H,23,24)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5956 kcal/mol

Physical Properties
Molecular Weight: 335.339 g/mol	logS: -4.84543	SlogP: 1.71782	Reactive groups: 0

Topological Properties
Globularity: 0.0558749	Sterimol/B1: 2.51151	Sterimol/B2: 3.01658	Sterimol/B3: 4.90232
Sterimol/B4: 7.96449	Sterimol/L: 17.0913

Surface and Volume Properties
Accessible surface: 580.511	Positive charged surface: 308.734	Negative charged surface: 271.777	Volume: 313.375
Hydrophobic surface: 392.509	Hydrophilic surface: 188.002

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

MMs03956859
VITASM-ZINC04689490