MMsINC Database Search


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MMsINC code: MMs01644020

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C(C(=O)Nc1ccccc1OC)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O5/c1-11(23-15-10-6-4-8-13(15)18(20)21)16(19)17-12-7-3-5-9-14(12)22-2/h3-11H,1-2H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.625 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.59951	SlogP: 3.0094	Reactive groups: 0

Topological Properties
Globularity: 0.0467063	Sterimol/B1: 2.12727	Sterimol/B2: 4.20206	Sterimol/B3: 5.06055
Sterimol/B4: 5.66449	Sterimol/L: 15.7519

Surface and Volume Properties
Accessible surface: 550.275	Positive charged surface: 318.612	Negative charged surface: 231.663	Volume: 285.875
Hydrophobic surface: 421.838	Hydrophilic surface: 128.437

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.