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MMsINC code: MMs03214168

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(c1cc(ccc1)C(OC(=O)NCC=C)C#N)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-2-11-20-18(21)23-17(13-19)14-7-6-10-16(12-14)22-15-8-4-3-5-9-15/h2-10,12,17H,1,11H2,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0741 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.26414	SlogP: 4.05128	Reactive groups: 0

Topological Properties
Globularity: 0.0477733	Sterimol/B1: 2.51197	Sterimol/B2: 3.33803	Sterimol/B3: 4.39639
Sterimol/B4: 8.08479	Sterimol/L: 18.8769

Surface and Volume Properties
Accessible surface: 602.153	Positive charged surface: 332.447	Negative charged surface: 269.706	Volume: 300.875
Hydrophobic surface: 418.621	Hydrophilic surface: 183.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.