MMsINC Database Search


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

MMsINC code: MMs03543787

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)c1ccc(NC(=O)\C=C/c2ccccc2)cc1

InChI:

InChI=1/C16H13NO3/c18-15(11-6-12-4-2-1-3-5-12)17-14-9-7-13(8-10-14)16(19)20/h1-11H,(H,17,18)(H,19,20)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9847 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.83009	SlogP: 3.0367	Reactive groups: 0

Topological Properties
Globularity: 0.0782028	Sterimol/B1: 2.53	Sterimol/B2: 3.16517	Sterimol/B3: 3.82774
Sterimol/B4: 7.18719	Sterimol/L: 14.6061

Surface and Volume Properties
Accessible surface: 502.306	Positive charged surface: 287.238	Negative charged surface: 215.068	Volume: 256.25
Hydrophobic surface: 379.748	Hydrophilic surface: 122.558

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

Ions/Tautomers related molecules

MMs03543788
PUBCHEM-ZINC06103136