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MMsINC code: MMs00468560

Type: Ionized
Formula: C₁₅H₁₄N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2571 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -2.47865	SlogP: -1.52483	Reactive groups: 0

Topological Properties
Globularity: 0.0525254	Sterimol/B1: 2.93963	Sterimol/B2: 2.97584	Sterimol/B3: 3.58334
Sterimol/B4: 7.08016	Sterimol/L: 15.2062

Surface and Volume Properties
Accessible surface: 512.527	Positive charged surface: 256.556	Negative charged surface: 251.45	Volume: 272.375
Hydrophobic surface: 269.802	Hydrophilic surface: 242.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00468559
AURORAFEINCHEMIE-ZINC04090458