MMsINC Database Search


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MMsINC code: MMs00760913

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)CC

InChI:

InChI=1/C16H16N2O4/c1-2-12-4-3-5-15(10-12)22-11-16(19)17-13-6-8-14(9-7-13)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2251 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.21106	SlogP: 3.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0153632	Sterimol/B1: 2.17956	Sterimol/B2: 2.46013	Sterimol/B3: 3.46502
Sterimol/B4: 6.37118	Sterimol/L: 18.8163

Surface and Volume Properties
Accessible surface: 565.374	Positive charged surface: 300.975	Negative charged surface: 264.398	Volume: 278.25
Hydrophobic surface: 402.623	Hydrophilic surface: 162.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.