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MMsINC code: MMs01728873

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c21-15-14(10-11-6-8-12(9-7-11)17(23)24)16(22)20(18(25)19-15)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,23,24)(H,19,21,25)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.11009 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -4.4061	SlogP: 0.8446	Reactive groups: 0

Topological Properties
Globularity: 0.0865119	Sterimol/B1: 2.86879	Sterimol/B2: 4.41756	Sterimol/B3: 5.32707
Sterimol/B4: 5.93574	Sterimol/L: 15.8572

Surface and Volume Properties
Accessible surface: 568.284	Positive charged surface: 331.535	Negative charged surface: 236.749	Volume: 311.5
Hydrophobic surface: 354.24	Hydrophilic surface: 214.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01728872
IBS-ZINC00053610