MMsINC Database Search


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

MMsINC code: MMs00845437

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(10-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3456 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.64619	SlogP: 1.23127	Reactive groups: 0

Topological Properties
Globularity: 0.0616741	Sterimol/B1: 3.63923	Sterimol/B2: 3.64659	Sterimol/B3: 4.06856
Sterimol/B4: 5.31573	Sterimol/L: 15.186

Surface and Volume Properties
Accessible surface: 484.789	Positive charged surface: 247.578	Negative charged surface: 237.211	Volume: 243.875
Hydrophobic surface: 376.828	Hydrophilic surface: 107.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00845436
CHEMDIV-ZINC00242497