MMsINC Database Search


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MMsINC code: MMs03747215

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(\C(=O)NC(C)C)/C#N

InChI:

InChI=1/C16H20N2O4/c1-10(2)18-16(19)12(9-17)6-11-7-13(20-3)15(22-5)14(8-11)21-4/h6-8,10H,1-5H3,(H,18,19)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.262 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.22935	SlogP: 2.14398	Reactive groups: 0

Topological Properties
Globularity: 0.136742	Sterimol/B1: 4.04633	Sterimol/B2: 4.67619	Sterimol/B3: 4.93434
Sterimol/B4: 6.03483	Sterimol/L: 13.9439

Surface and Volume Properties
Accessible surface: 571.974	Positive charged surface: 430.323	Negative charged surface: 141.652	Volume: 299.375
Hydrophobic surface: 421.982	Hydrophilic surface: 149.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.