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MMsINC code: MMs01902367

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1cc(ccc1)C)CC(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c1-12-3-2-4-13(9-12)10-14(11-17(21)22)18(23)19-15-5-7-16(8-6-15)20(24)25/h2-9,14H,10-11H2,1H3,(H,19,23)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8988 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -4.57518	SlogP: 1.84059	Reactive groups: 0

Topological Properties
Globularity: 0.0492415	Sterimol/B1: 2.2327	Sterimol/B2: 2.50896	Sterimol/B3: 4.60195
Sterimol/B4: 6.27716	Sterimol/L: 17.9103

Surface and Volume Properties
Accessible surface: 573.321	Positive charged surface: 274.267	Negative charged surface: 299.054	Volume: 312.75
Hydrophobic surface: 400.27	Hydrophilic surface: 173.051

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

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:

MMs01902366
IBS-ZINC04860569