MMsINC Database Search


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MMsINC code: MMs02954555

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C(/C(=O)NCC=C)\C#N

InChI:

InChI=1/C16H16N2O4/c1-4-7-18-16(20)13(10-17)8-12-5-6-14(22-11(2)19)15(9-12)21-3/h4-6,8-9H,1,7H2,2-3H3,(H,18,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9296 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.32392	SlogP: 1.82968	Reactive groups: 0

Topological Properties
Globularity: 0.0686655	Sterimol/B1: 2.10959	Sterimol/B2: 3.35957	Sterimol/B3: 3.63457
Sterimol/B4: 8.996	Sterimol/L: 15.3164

Surface and Volume Properties
Accessible surface: 574.076	Positive charged surface: 361.472	Negative charged surface: 212.604	Volume: 289.5
Hydrophobic surface: 379.229	Hydrophilic surface: 194.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.