MMsINC Database Search


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MMsINC code: MMs00236045

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC(=O)C=1CCCCC=1C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C15H16N2O4/c16-13(18)11-7-3-4-8-12(11)17-14(19)9-5-1-2-6-10(9)15(20)21/h3-4,7-8H,1-2,5-6H2,(H2,16,18)(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0963 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.30305	SlogP: 1.6792	Reactive groups: 0

Topological Properties
Globularity: 0.133378	Sterimol/B1: 3.26924	Sterimol/B2: 3.30494	Sterimol/B3: 4.90409
Sterimol/B4: 5.98531	Sterimol/L: 14.0644

Surface and Volume Properties
Accessible surface: 496.814	Positive charged surface: 325.994	Negative charged surface: 170.819	Volume: 261
Hydrophobic surface: 306.093	Hydrophilic surface: 190.721

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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Ions/Tautomers related molecules

MMs00236046
ASINEX-ZINC01328093