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MMsINC code: MMs03313662

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

O(CCc1ncccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H18N2O4/c20-16(21)15(12-13-6-2-1-3-7-13)19-17(22)23-11-9-14-8-4-5-10-18-14/h1-8,10,15H,9,11-12H2,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0762 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -2.64974	SlogP: 0.71144	Reactive groups: 0

Topological Properties
Globularity: 0.0677876	Sterimol/B1: 2.5419	Sterimol/B2: 3.20327	Sterimol/B3: 3.67503
Sterimol/B4: 8.99748	Sterimol/L: 15.3115

Surface and Volume Properties
Accessible surface: 581.26	Positive charged surface: 347.068	Negative charged surface: 234.192	Volume: 301.75
Hydrophobic surface: 442.374	Hydrophilic surface: 138.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03313661
PUBCHEM-ZINC05582170