MMsINC Database Search


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MMsINC code: MMs01582436

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1c(ccc1\C=C(/C(=O)c1c(C(OCC)=O)c([nH]c1C)C)\C#N)C

InChI:

InChI=1/C18H18N2O4/c1-5-23-18(22)16-12(4)20-11(3)15(16)17(21)13(9-19)8-14-7-6-10(2)24-14/h6-8,20H,5H2,1-4H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1571 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.19437	SlogP: 3.49954	Reactive groups: 1

Topological Properties
Globularity: 0.146656	Sterimol/B1: 2.48069	Sterimol/B2: 3.85809	Sterimol/B3: 4.44544
Sterimol/B4: 10.4099	Sterimol/L: 15.0439

Surface and Volume Properties
Accessible surface: 605.792	Positive charged surface: 347.832	Negative charged surface: 257.96	Volume: 315.25
Hydrophobic surface: 458.186	Hydrophilic surface: 147.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.