MMsINC Database Search


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

MMsINC code: MMs00838608

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(CC)c1ccccc1NC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C19H18N2O4/c1-2-25-16-10-6-5-9-15(16)20-17(22)11-13-12-7-3-4-8-14(12)21-18(13)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7635 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.4666	SlogP: 2.11127	Reactive groups: 0

Topological Properties
Globularity: 0.0746438	Sterimol/B1: 2.24459	Sterimol/B2: 3.65089	Sterimol/B3: 3.69574
Sterimol/B4: 8.85481	Sterimol/L: 15.177

Surface and Volume Properties
Accessible surface: 557.237	Positive charged surface: 326.422	Negative charged surface: 226.106	Volume: 315.875
Hydrophobic surface: 433.72	Hydrophilic surface: 123.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00838607
CHEMDIV-ZINC00201560