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MMsINC code: MMs01645670

Type: Ionized
Formula: C₂₀H₁₅N₂O₆-

SMILES:

O(CC(=O)[O-])c1ccc(cc1OC)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C20H16N2O6/c1-27-19-11-13(6-10-18(19)28-12-20(23)24)5-7-14-8-9-15-16(21-14)3-2-4-17(15)22(25)26/h2-11H,12H2,1H3,(H,23,24)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.91 kcal/mol

Physical Properties
Molecular Weight: 379.348 g/mol	logS: -5.5209	SlogP: 2.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0222247	Sterimol/B1: 2.20872	Sterimol/B2: 2.57947	Sterimol/B3: 3.99147
Sterimol/B4: 7.57852	Sterimol/L: 20.335

Surface and Volume Properties
Accessible surface: 649.93	Positive charged surface: 332.748	Negative charged surface: 312.22	Volume: 339.25
Hydrophobic surface: 442.499	Hydrophilic surface: 207.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01645669
ENAMINE-ZINC05935916