MMsINC Database Search


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MMsINC code: MMs00345286

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1N=C(CC1C(=O)Nc1cc(ccc1O)C)c1ccccc1O

InChI:

InChI=1/C17H16N2O4/c1-10-6-7-15(21)13(8-10)18-17(22)16-9-12(19-23-16)11-4-2-3-5-14(11)20/h2-8,16,20-21H,9H2,1H3,(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.817 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.69455	SlogP: 2.53792	Reactive groups: 0

Topological Properties
Globularity: 0.0269204	Sterimol/B1: 2.29264	Sterimol/B2: 2.57927	Sterimol/B3: 4.26177
Sterimol/B4: 6.09203	Sterimol/L: 17.0484

Surface and Volume Properties
Accessible surface: 551.52	Positive charged surface: 329.56	Negative charged surface: 221.961	Volume: 287.625
Hydrophobic surface: 387.752	Hydrophilic surface: 163.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.