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MMsINC code: MMs00611374

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O1c2c(OCC1CCC(=O)Nc1[nH+]cccc1[O-])cccc2

InChI:

InChI=1/C16H16N2O4/c19-12-4-3-9-17-16(12)18-15(20)8-7-11-10-21-13-5-1-2-6-14(13)22-11/h1-6,9,11,19H,7-8,10H2,(H,17,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5748 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.64183	SlogP: 2.2032	Reactive groups: 0

Topological Properties
Globularity: 0.0244219	Sterimol/B1: 2.66476	Sterimol/B2: 3.52791	Sterimol/B3: 3.843
Sterimol/B4: 5.21597	Sterimol/L: 18.3219

Surface and Volume Properties
Accessible surface: 547.236	Positive charged surface: 348.523	Negative charged surface: 198.713	Volume: 275.25
Hydrophobic surface: 415.04	Hydrophilic surface: 132.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
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.