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MMsINC code: MMs02090570

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCC=C)CC

InChI:

InChI=1/C19H20N2O4/c1-4-11-20-18(23)17(22)16-15(13-9-7-6-8-10-13)14(12(3)21-16)19(24)25-5-2/h4,6-10,21H,1,5,11H2,2-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7546 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.40344	SlogP: 2.65172	Reactive groups: 0

Topological Properties
Globularity: 0.0570914	Sterimol/B1: 2.11564	Sterimol/B2: 4.94387	Sterimol/B3: 5.03414
Sterimol/B4: 7.44411	Sterimol/L: 18.6389

Surface and Volume Properties
Accessible surface: 629.514	Positive charged surface: 387.964	Negative charged surface: 241.55	Volume: 330.75
Hydrophobic surface: 430.042	Hydrophilic surface: 199.472

Pharmacophoric Properties
Hydrogen bond donors: 2	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.