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MMsINC code: MMs01526742

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(cccc2)/C(=N\CC(O)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C18H15NO4/c1-22-13-8-6-12(7-9-13)17-10-15(19-11-18(20)21)14-4-2-3-5-16(14)23-17/h2-10H,11H2,1H3,(H,20,21)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.894 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.68948	SlogP: 3.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0210794	Sterimol/B1: 3.02988	Sterimol/B2: 3.22577	Sterimol/B3: 5.50309
Sterimol/B4: 6.91516	Sterimol/L: 16.311

Surface and Volume Properties
Accessible surface: 556.089	Positive charged surface: 340.587	Negative charged surface: 215.502	Volume: 289.5
Hydrophobic surface: 436.212	Hydrophilic surface: 119.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01526743
ENAMINE-ZINC03884675