MMsINC Database Search


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MMsINC code: MMs00318710

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(CC)c1ccc(OCC)cc1Nc1ncc(cc1)C(O)=O

InChI:

InChI=1/C16H18N2O4/c1-3-21-12-6-7-14(22-4-2)13(9-12)18-15-8-5-11(10-17-15)16(19)20/h5-10H,3-4H2,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4133 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.7829	SlogP: 3.3208	Reactive groups: 0

Topological Properties
Globularity: 0.0410571	Sterimol/B1: 2.14687	Sterimol/B2: 2.70396	Sterimol/B3: 3.03831
Sterimol/B4: 11.623	Sterimol/L: 14.383

Surface and Volume Properties
Accessible surface: 573.586	Positive charged surface: 397.722	Negative charged surface: 175.864	Volume: 288.5
Hydrophobic surface: 393.246	Hydrophilic surface: 180.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00318711
ASINEX-ZINC04217760