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MMsINC code: MMs00584181

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

O(C(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1OC

InChI:

InChI=1/C15H13NO6/c1-20-13-4-2-3-5-14(13)22-15(17)10-21-12-8-6-11(7-9-12)16(18)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.435 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -4.41637	SlogP: 2.5878	Reactive groups: 0

Topological Properties
Globularity: 0.0529019	Sterimol/B1: 2.34723	Sterimol/B2: 3.30727	Sterimol/B3: 4.2621
Sterimol/B4: 7.20461	Sterimol/L: 17.7128

Surface and Volume Properties
Accessible surface: 543.129	Positive charged surface: 297.814	Negative charged surface: 245.315	Volume: 265.875
Hydrophobic surface: 413.738	Hydrophilic surface: 129.391

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.