MMsINC Database Search


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

MMsINC code: MMs00695051

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C16H13NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-11H,(H,17,18)(H,19,20)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.761 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.86612	SlogP: 2.5421	Reactive groups: 0

Topological Properties
Globularity: 0.0697708	Sterimol/B1: 2.55822	Sterimol/B2: 2.69793	Sterimol/B3: 3.72169
Sterimol/B4: 9.30462	Sterimol/L: 12.8469

Surface and Volume Properties
Accessible surface: 489.632	Positive charged surface: 254.32	Negative charged surface: 235.312	Volume: 255
Hydrophobic surface: 366.968	Hydrophilic surface: 122.664

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

MMs00695052
CHEMBRIDGE-ZINC01706098