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MMsINC code: MMs00111242

Type: Ionized
Formula: C₁₅H₁₅NO₅-2

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1363 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -3.16889	SlogP: -0.4551	Reactive groups: 0

Topological Properties
Globularity: 0.127325	Sterimol/B1: 2.5851	Sterimol/B2: 3.60347	Sterimol/B3: 4.95447
Sterimol/B4: 5.38491	Sterimol/L: 14.9598

Surface and Volume Properties
Accessible surface: 500.679	Positive charged surface: 266.992	Negative charged surface: 233.687	Volume: 264.5
Hydrophobic surface: 310.719	Hydrophilic surface: 189.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs00111241
ASINEX-ZINC00293030