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MMsINC code: MMs03549347

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1c(O)cc(cc1O)C(=O)N\N=C\c1ccc(cc1)CC

InChI:

InChI=1/C16H16N2O4/c1-2-10-3-5-11(6-4-10)9-17-18-16(22)12-7-13(19)15(21)14(20)8-12/h3-9,19-21H,2H2,1H3,(H,18,22)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.581 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.44144	SlogP: 2.12967	Reactive groups: 0

Topological Properties
Globularity: 0.0124262	Sterimol/B1: 2.03036	Sterimol/B2: 3.4983	Sterimol/B3: 3.50613
Sterimol/B4: 4.73598	Sterimol/L: 19.1052

Surface and Volume Properties
Accessible surface: 563.684	Positive charged surface: 346.249	Negative charged surface: 217.435	Volume: 282.25
Hydrophobic surface: 323.752	Hydrophilic surface: 239.932

Pharmacophoric Properties
Hydrogen bond donors: 4	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.