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MMsINC code: MMs01513636

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C(/C(=O)NCCCC)\C#N

InChI:

InChI=1/C16H20N2O4/c1-4-5-6-18-16(20)12(10-17)7-11-8-13(21-2)15(19)14(9-11)22-3/h7-9,19H,4-6H2,1-3H3,(H,18,20)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6216 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.2068	SlogP: 2.23268	Reactive groups: 0

Topological Properties
Globularity: 0.0234172	Sterimol/B1: 2.96772	Sterimol/B2: 3.45806	Sterimol/B3: 5.17802
Sterimol/B4: 5.89562	Sterimol/L: 17.8734

Surface and Volume Properties
Accessible surface: 586.702	Positive charged surface: 433.915	Negative charged surface: 152.787	Volume: 296.625
Hydrophobic surface: 408.433	Hydrophilic surface: 178.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.