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MMsINC code: MMs02628519

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4489 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -3.88974	SlogP: 1.39802	Reactive groups: 0

Topological Properties
Globularity: 0.0571604	Sterimol/B1: 2.66943	Sterimol/B2: 2.73436	Sterimol/B3: 4.24517
Sterimol/B4: 6.4939	Sterimol/L: 15.2524

Surface and Volume Properties
Accessible surface: 507.064	Positive charged surface: 280.227	Negative charged surface: 226.837	Volume: 274.5
Hydrophobic surface: 351.794	Hydrophilic surface: 155.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02628518
PUBCHEM-ZINC00038644