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MMsINC code: MMs01356957

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)c1ccc[n+]([O-])c1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H16N2O4/c1-12-4-6-13(7-5-12)9-17-15(19)11-22-16(20)14-3-2-8-18(21)10-14/h2-8,10H,9,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6582 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.25615	SlogP: 1.36802	Reactive groups: 0

Topological Properties
Globularity: 0.0285944	Sterimol/B1: 3.15039	Sterimol/B2: 3.61703	Sterimol/B3: 3.61843
Sterimol/B4: 5.30633	Sterimol/L: 19.6564

Surface and Volume Properties
Accessible surface: 581.292	Positive charged surface: 313.076	Negative charged surface: 268.217	Volume: 282.375
Hydrophobic surface: 441.465	Hydrophilic surface: 139.827

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.