MMsINC Database Search


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MMsINC code: MMs00776490

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)/C(=N/OC(=O)c1ccccc1C)/N

InChI:

InChI=1/C16H16N2O3/c1-11-5-3-4-6-14(11)16(19)21-18-15(17)12-7-9-13(20-2)10-8-12/h3-10H,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.123 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.45253	SlogP: 2.48092	Reactive groups: 0

Topological Properties
Globularity: 0.00470399	Sterimol/B1: 2.09351	Sterimol/B2: 2.19258	Sterimol/B3: 2.55579
Sterimol/B4: 7.09492	Sterimol/L: 17.9749

Surface and Volume Properties
Accessible surface: 536.487	Positive charged surface: 334.632	Negative charged surface: 201.855	Volume: 273.125
Hydrophobic surface: 435.458	Hydrophilic surface: 101.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.