MMsINC Database Search


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MMsINC code: MMs00104859

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

o1c(ccc1\C=C(/C#N)\C(OC)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C16H13NO4/c1-19-13-5-3-11(4-6-13)15-8-7-14(21-15)9-12(10-17)16(18)20-2/h3-9H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0872 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.85652	SlogP: 3.03518	Reactive groups: 0

Topological Properties
Globularity: 0.00471389	Sterimol/B1: 2.37467	Sterimol/B2: 2.37725	Sterimol/B3: 3.3506
Sterimol/B4: 6.15689	Sterimol/L: 17.8531

Surface and Volume Properties
Accessible surface: 532.913	Positive charged surface: 343.464	Negative charged surface: 189.45	Volume: 269.625
Hydrophobic surface: 427.35	Hydrophilic surface: 105.563

Pharmacophoric Properties
Hydrogen bond donors: 0	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.