MMsINC Database Search


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MMsINC code: MMs02880190

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O=[N+]([O-])c1cc(C)c(cc1)CCc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C16H16N2O4/c1-11-9-15(17(19)20)7-5-13(11)3-4-14-6-8-16(18(21)22)10-12(14)2/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.587 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -6.40448	SlogP: 3.90498	Reactive groups: 0

Topological Properties
Globularity: 0.0260099	Sterimol/B1: 2.28597	Sterimol/B2: 2.50652	Sterimol/B3: 2.94035
Sterimol/B4: 6.1026	Sterimol/L: 16.9424

Surface and Volume Properties
Accessible surface: 511.263	Positive charged surface: 216.877	Negative charged surface: 294.386	Volume: 275.125
Hydrophobic surface: 347.66	Hydrophilic surface: 163.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.