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MMsINC code: MMs00840317

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)c2ccc(NC(=O)CC)cc2)cc1

InChI:

InChI=1/C18H18N2O5/c1-2-16(21)19-13-5-3-12(4-6-13)18(24)20-14-7-9-15(10-8-14)25-11-17(22)23/h3-10H,2,11H2,1H3,(H,19,21)(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.645 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -4.07276	SlogP: 1.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0113534	Sterimol/B1: 2.35064	Sterimol/B2: 2.80611	Sterimol/B3: 2.98271
Sterimol/B4: 6.14184	Sterimol/L: 22.3173

Surface and Volume Properties
Accessible surface: 624.812	Positive charged surface: 347.045	Negative charged surface: 277.767	Volume: 316.875
Hydrophobic surface: 413.395	Hydrophilic surface: 211.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00840316
CHEMDIV-ZINC00210775