MMsINC Database Search


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MMsINC code: MMs00778098

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(CCOc1ccc(cc1OC)C=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15NO6/c1-21-16-10-12(11-18)6-7-15(16)23-9-8-22-14-5-3-2-4-13(14)17(19)20/h2-7,10-11H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.998 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.1267	SlogP: 2.8737	Reactive groups: 1

Topological Properties
Globularity: 0.0710448	Sterimol/B1: 2.19716	Sterimol/B2: 2.30489	Sterimol/B3: 5.64559
Sterimol/B4: 6.91805	Sterimol/L: 17.0416

Surface and Volume Properties
Accessible surface: 567.51	Positive charged surface: 347.912	Negative charged surface: 219.598	Volume: 285.125
Hydrophobic surface: 421.346	Hydrophilic surface: 146.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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.