MMsINC Database Search


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

MMsINC code: MMs00840542

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

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

InChI:

InChI=1/C18H16N2O4/c1-24-15-9-5-4-8-14(15)19-16(21)10-12-11-6-2-3-7-13(11)20-17(12)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7388 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -4.13939	SlogP: 1.72117	Reactive groups: 0

Topological Properties
Globularity: 0.0808073	Sterimol/B1: 2.90367	Sterimol/B2: 2.99468	Sterimol/B3: 4.32955
Sterimol/B4: 7.17243	Sterimol/L: 15.4794

Surface and Volume Properties
Accessible surface: 532.538	Positive charged surface: 300.835	Negative charged surface: 226.526	Volume: 297.5
Hydrophobic surface: 414.951	Hydrophilic surface: 117.587

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:

MMs00840541
CHEMDIV-ZINC00211644