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MMsINC code: MMs00270175

Type: Ionized
Formula: C₁₅H₁₃NO₆-2

SMILES:

O=C1N(C(CCCC)C(=O)[O-])C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C15H15NO6/c1-2-3-4-11(15(21)22)16-12(17)9-6-5-8(14(19)20)7-10(9)13(16)18/h5-7,11H,2-4H2,1H3,(H,19,20)(H,21,22)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8225 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -3.98029	SlogP: -1.0452	Reactive groups: 0

Topological Properties
Globularity: 0.141166	Sterimol/B1: 2.02829	Sterimol/B2: 4.10801	Sterimol/B3: 4.28843
Sterimol/B4: 8.38812	Sterimol/L: 14.3288

Surface and Volume Properties
Accessible surface: 518.182	Positive charged surface: 251.273	Negative charged surface: 266.91	Volume: 265.125
Hydrophobic surface: 262.723	Hydrophilic surface: 255.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00270174
ASINEX-ZINC02360901