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MMsINC code: MMs00747355

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-2-10-22-13-7-5-6-12(11-13)16(19)18-15-9-4-3-8-14(15)17(20)21/h3-9,11H,2,10H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9398 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.16408	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0156832	Sterimol/B1: 2.46682	Sterimol/B2: 3.1588	Sterimol/B3: 4.03297
Sterimol/B4: 5.24489	Sterimol/L: 18.454

Surface and Volume Properties
Accessible surface: 553.541	Positive charged surface: 319.523	Negative charged surface: 234.018	Volume: 285.75
Hydrophobic surface: 421.023	Hydrophilic surface: 132.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00747354
CHEMBRIDGE-ZINC02991766