MMsINC Database Search


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MMsINC code: MMs00411866

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)CCCNC(=O)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O4/c21-16(22)11-6-12-19-18(24)14-9-4-5-10-15(14)20-17(23)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,24)(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2613 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.58053	SlogP: 2.5335	Reactive groups: 0

Topological Properties
Globularity: 0.016936	Sterimol/B1: 2.43833	Sterimol/B2: 2.63616	Sterimol/B3: 2.73581
Sterimol/B4: 9.90701	Sterimol/L: 18.1036

Surface and Volume Properties
Accessible surface: 590.606	Positive charged surface: 349.575	Negative charged surface: 241.032	Volume: 306.5
Hydrophobic surface: 432.126	Hydrophilic surface: 158.48

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

MMs00411867
ASINEX-ZINC04952486