MMsINC Database Search


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MMsINC code: MMs00614608

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O5/c1-22-13-7-8-15(23-2)14(10-13)17-16(19)9-11-3-5-12(6-4-11)18(20)21/h3-8,10H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.308 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.30733	SlogP: 2.79317	Reactive groups: 0

Topological Properties
Globularity: 0.0541633	Sterimol/B1: 2.54794	Sterimol/B2: 3.54929	Sterimol/B3: 3.87134
Sterimol/B4: 9.3303	Sterimol/L: 15.5242

Surface and Volume Properties
Accessible surface: 560.011	Positive charged surface: 359.261	Negative charged surface: 200.751	Volume: 287.5
Hydrophobic surface: 427.012	Hydrophilic surface: 132.999

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.