MMsINC Database Search


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MMsINC code: MMs00489892

Type: Tautomer
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)c1cc(NC(=O)CC(=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/h1-9H,10H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1042 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.53754	SlogP: 2.5963	Reactive groups: 0

Topological Properties
Globularity: 0.0151459	Sterimol/B1: 2.53114	Sterimol/B2: 2.7462	Sterimol/B3: 4.36077
Sterimol/B4: 4.69486	Sterimol/L: 16.6867

Surface and Volume Properties
Accessible surface: 521.245	Positive charged surface: 288.612	Negative charged surface: 232.633	Volume: 262.625
Hydrophobic surface: 353.553	Hydrophilic surface: 167.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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