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MMsINC code: MMs00768063

Type: Ionized
Formula: C₁₅H₁₇N₂O₆-

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O6/c1-23-13-7-6-9(17(21)22)8-12(13)16-14(18)10-4-2-3-5-11(10)15(19)20/h6-8,10-11H,2-5H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9048 kcal/mol

Physical Properties
Molecular Weight: 321.309 g/mol	logS: -3.77965	SlogP: 1.0982	Reactive groups: 0

Topological Properties
Globularity: 0.0487652	Sterimol/B1: 2.32355	Sterimol/B2: 3.1173	Sterimol/B3: 3.17634
Sterimol/B4: 8.58833	Sterimol/L: 14.8123

Surface and Volume Properties
Accessible surface: 512.106	Positive charged surface: 298.835	Negative charged surface: 213.271	Volume: 282.625
Hydrophobic surface: 345.187	Hydrophilic surface: 166.919

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

MMs00768062
CHEMBRIDGE-ZINC04313708