MMsINC Database Search


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MMsINC code: MMs00617811

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C

InChI:

InChI=1/C16H16N2O5/c1-10-4-6-14(22-2)12(8-10)17-16(19)11-5-7-15(23-3)13(9-11)18(20)21/h4-9H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.656 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.71978	SlogP: 3.17272	Reactive groups: 0

Topological Properties
Globularity: 0.0219158	Sterimol/B1: 2.46167	Sterimol/B2: 2.4738	Sterimol/B3: 3.4421
Sterimol/B4: 8.68691	Sterimol/L: 16.0559

Surface and Volume Properties
Accessible surface: 555.367	Positive charged surface: 350.179	Negative charged surface: 205.188	Volume: 287.125
Hydrophobic surface: 436.817	Hydrophilic surface: 118.55

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.