MMsINC Database Search


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MMsINC code: MMs03543788

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([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)/p-1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4246 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -4.09054	SlogP: 1.702	Reactive groups: 0

Topological Properties
Globularity: 0.0606967	Sterimol/B1: 2.47024	Sterimol/B2: 2.7281	Sterimol/B3: 3.83095
Sterimol/B4: 6.73834	Sterimol/L: 15.9485

Surface and Volume Properties
Accessible surface: 501.025	Positive charged surface: 246.138	Negative charged surface: 254.887	Volume: 257.75
Hydrophobic surface: 374.197	Hydrophilic surface: 126.828

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:

MMs03543787
PUBCHEM-ZINC06103136