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MMsINC code: MMs00097944

Type: Ionized
Formula: C₁₅H₁₅NO₅-2

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H17NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6526 kcal/mol

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

Topological Properties
Globularity: 0.0734848	Sterimol/B1: 2.96614	Sterimol/B2: 4.35314	Sterimol/B3: 4.46874
Sterimol/B4: 5.4241	Sterimol/L: 14.2918

Surface and Volume Properties
Accessible surface: 488.967	Positive charged surface: 260.085	Negative charged surface: 228.883	Volume: 260.125
Hydrophobic surface: 319.295	Hydrophilic surface: 169.672

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:

MMs00097943
ASINEX-ZINC00243760