MMsINC Database Search


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MMsINC code: MMs00825827

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)C)c1ccccc1

InChI:

InChI=1/C16H16N2O4/c1-11-10-13(18(20)21)8-9-15(11)17-16(19)12(2)22-14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.182 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.7096	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0413266	Sterimol/B1: 1.969	Sterimol/B2: 3.28235	Sterimol/B3: 3.91603
Sterimol/B4: 7.09216	Sterimol/L: 17.486

Surface and Volume Properties
Accessible surface: 540.233	Positive charged surface: 268.088	Negative charged surface: 272.145	Volume: 279.125
Hydrophobic surface: 403.694	Hydrophilic surface: 136.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.