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MMsINC code: MMs00489864

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C18H18N2O4/c1-2-4-16(21)19-15-6-3-5-13(11-15)17(22)20-14-9-7-12(8-10-14)18(23)24/h3,5-11H,2,4H2,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0677 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -4.51116	SlogP: 2.041	Reactive groups: 0

Topological Properties
Globularity: 0.0208234	Sterimol/B1: 2.67784	Sterimol/B2: 2.75872	Sterimol/B3: 3.34333
Sterimol/B4: 7.75775	Sterimol/L: 19.913

Surface and Volume Properties
Accessible surface: 606.759	Positive charged surface: 331.807	Negative charged surface: 274.952	Volume: 311.125
Hydrophobic surface: 410.449	Hydrophilic surface: 196.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00489863
CHEMBLOCK-ZINC00052655