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MMsINC code: MMs02346417

Type: Ionized
Formula: C₁₉H₂₁N₂O₆+

SMILES:

O(C(=O)C(C(C([NH3+])c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(OC)=O)
C

InChI:

InChI=1/C19H20N2O6/c1-26-18(22)16(19(23)27-2)15(17(20)12-7-4-3-5-8-12)13-9-6-10-14(11-13)21(24)25/h3-11,15-17H,20H2,1-2H3/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6679 kcal/mol

Physical Properties
Molecular Weight: 373.385 g/mol	logS: -4.09239	SlogP: 1.7193	Reactive groups: 0

Topological Properties
Globularity: 0.332644	Sterimol/B1: 2.26307	Sterimol/B2: 3.13901	Sterimol/B3: 6.29691
Sterimol/B4: 9.32964	Sterimol/L: 15.4808

Surface and Volume Properties
Accessible surface: 602.488	Positive charged surface: 373.747	Negative charged surface: 228.74	Volume: 347.75
Hydrophobic surface: 418.701	Hydrophilic surface: 183.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02346416
NCID-ZINC01721790