MMsINC Database Search


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MMsINC code: MMs02350681

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15NO6/c1-21-10-8-13(22-2)15(14(9-10)23-3)16(18)11-6-4-5-7-12(11)17(19)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.853 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.39906	SlogP: 2.8516	Reactive groups: 0

Topological Properties
Globularity: 0.145238	Sterimol/B1: 1.97423	Sterimol/B2: 3.95303	Sterimol/B3: 4.98528
Sterimol/B4: 8.81952	Sterimol/L: 13.1869

Surface and Volume Properties
Accessible surface: 515.192	Positive charged surface: 348.339	Negative charged surface: 166.853	Volume: 280.375
Hydrophobic surface: 414.699	Hydrophilic surface: 100.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.