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MMsINC code: MMs00489893

Type: Tautomer
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)c1cc(N/C(/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/h1-10,17,19H,(H,20,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8528 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.48585	SlogP: 3.079	Reactive groups: 1

Topological Properties
Globularity: 0.0216599	Sterimol/B1: 2.49274	Sterimol/B2: 3.00042	Sterimol/B3: 4.4272
Sterimol/B4: 4.44038	Sterimol/L: 16.7764

Surface and Volume Properties
Accessible surface: 518.002	Positive charged surface: 277.117	Negative charged surface: 240.884	Volume: 262
Hydrophobic surface: 350.016	Hydrophilic surface: 167.986

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs00489890
CHEMBLOCK-ZINC00052706