MMsINC Database Search


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MMsINC code: MMs01349078

Type: Tautomer
Formula: C₁₆H₁₂N₂O₄

SMILES:

Oc1[nH]c2c(cccc2)c1C(=O)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C16H12N2O4/c19-10-7-5-9(6-8-10)17-16(22)14(20)13-11-3-1-2-4-12(11)18-15(13)21/h1-8,18-19,21H,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0219 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.56348	SlogP: 2.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0625348	Sterimol/B1: 2.4275	Sterimol/B2: 3.04282	Sterimol/B3: 3.90249
Sterimol/B4: 7.3095	Sterimol/L: 15.571

Surface and Volume Properties
Accessible surface: 522.076	Positive charged surface: 280.562	Negative charged surface: 238.021	Volume: 265.375
Hydrophobic surface: 328.429	Hydrophilic surface: 193.647

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

search links for this molecule:

Parent related molecule:

MMs01349077
ENAMINE-ZINC03283009