MMsINC Database Search


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MMsINC code: MMs03323034

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(\C(=N\OC)\c1ccccc1)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H16N2O4/c1-21-16(13-9-6-10-14(11-13)18(19)20)15(17-22-2)12-7-4-3-5-8-12/h3-11,16H,1-2H3/b17-15-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.715 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.61811	SlogP: 3.4285	Reactive groups: 0

Topological Properties
Globularity: 0.315633	Sterimol/B1: 2.29495	Sterimol/B2: 4.06049	Sterimol/B3: 6.63525
Sterimol/B4: 7.81041	Sterimol/L: 12.2973

Surface and Volume Properties
Accessible surface: 535.975	Positive charged surface: 320.355	Negative charged surface: 215.62	Volume: 283.875
Hydrophobic surface: 447.784	Hydrophilic surface: 88.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.