MMsINC Database Search


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MMsINC code: MMs00489890

Type: Neutral
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)=63.2979 kcal/mol

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

Topological Properties
Globularity: 0.0107906	Sterimol/B1: 2.28212	Sterimol/B2: 2.90797	Sterimol/B3: 4.47772
Sterimol/B4: 4.58527	Sterimol/L: 16.6462

Surface and Volume Properties
Accessible surface: 520.176	Positive charged surface: 281.448	Negative charged surface: 238.728	Volume: 260.75
Hydrophobic surface: 356.261	Hydrophilic surface: 163.915

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

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