MMsINC Database Search


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MMsINC code: MMs00076426

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)C1C(NC(=O)C1=O)c1cccnc1

InChI:

InChI=1/C18H16N2O5/c1-24-12-6-5-10(8-13(12)25-2)16(21)14-15(20-18(23)17(14)22)11-4-3-7-19-9-11/h3-9,14-15H,1-2H3,(H,20,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0952 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -2.70955	SlogP: 1.4334	Reactive groups: 0

Topological Properties
Globularity: 0.178084	Sterimol/B1: 2.14428	Sterimol/B2: 4.24071	Sterimol/B3: 5.54931
Sterimol/B4: 7.26387	Sterimol/L: 14.1507

Surface and Volume Properties
Accessible surface: 571.889	Positive charged surface: 379.647	Negative charged surface: 192.242	Volume: 307.625
Hydrophobic surface: 403.414	Hydrophilic surface: 168.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs00076429 ASINEX-ZINC00109729	MMs00076427 ASINEX-ZINC00109729	MMs00076428 ASINEX-ZINC00109729
MMs00076430 ASINEX-ZINC00109729