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MMsINC code: MMs00750103

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

OC(=O)C(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C(C)C

InChI:

InChI=1/C16H20N2O4/c1-10(2)14(16(21)22)18-15(20)13(17-11(3)19)9-12-7-5-4-6-8-12/h4-10,14H,1-3H3,(H,17,19)(H,18,20)(H,21,22)/b13-9-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.797 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.0089	SlogP: 1.389	Reactive groups: 0

Topological Properties
Globularity: 0.0932941	Sterimol/B1: 2.00709	Sterimol/B2: 4.71981	Sterimol/B3: 4.81047
Sterimol/B4: 6.36687	Sterimol/L: 15.8773

Surface and Volume Properties
Accessible surface: 543.07	Positive charged surface: 323.049	Negative charged surface: 220.022	Volume: 291
Hydrophobic surface: 376.052	Hydrophilic surface: 167.018

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00750104
CHEMBRIDGE-ZINC03001575