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MMsINC code: MMs03000021

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1OC)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7543 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -4.01317	SlogP: 3.147	Reactive groups: 0

Topological Properties
Globularity: 0.0253744	Sterimol/B1: 2.29214	Sterimol/B2: 2.98276	Sterimol/B3: 3.06955
Sterimol/B4: 8.70974	Sterimol/L: 14.9486

Surface and Volume Properties
Accessible surface: 509.857	Positive charged surface: 293.359	Negative charged surface: 216.499	Volume: 266.75
Hydrophobic surface: 353.568	Hydrophilic surface: 156.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03000022
PUBCHEM-ZINC03136390