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MMsINC code: MMs00686987

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H23NO4/c23-20(22-19-9-5-4-8-18(19)21(24)25)14-26-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9481 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -6.60952	SlogP: 3.1153	Reactive groups: 0

Topological Properties
Globularity: 0.0241505	Sterimol/B1: 3.64504	Sterimol/B2: 3.64652	Sterimol/B3: 4.87192
Sterimol/B4: 5.3447	Sterimol/L: 20.6824

Surface and Volume Properties
Accessible surface: 634.875	Positive charged surface: 391.467	Negative charged surface: 243.408	Volume: 345
Hydrophobic surface: 512.563	Hydrophilic surface: 122.312

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

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Parent related molecule:

MMs00686986
CHEMBRIDGE-ZINC01202511