MMsINC Database Search


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

MMsINC code: MMs00489894

Type: Tautomer
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)c1cc(NC(=O)\C=C(\O)/c2ccccc2)ccc1

InChI:

InChI=1/C16H13NO4/c18-14(11-5-2-1-3-6-11)10-15(19)17-13-8-4-7-12(9-13)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2982 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.50417	SlogP: 2.9224	Reactive groups: 0

Topological Properties
Globularity: 0.070803	Sterimol/B1: 2.54748	Sterimol/B2: 3.13909	Sterimol/B3: 3.62845
Sterimol/B4: 7.32914	Sterimol/L: 12.4545

Surface and Volume Properties
Accessible surface: 498.947	Positive charged surface: 287.154	Negative charged surface: 211.793	Volume: 261.75
Hydrophobic surface: 331.797	Hydrophilic surface: 167.15

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00489890
CHEMBLOCK-ZINC00052706