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MMsINC code: MMs02812974

Type: Ionized
Formula: C₁₄H₁₂N₂O₅-2

SMILES:

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

InChI:

InChI=1/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5655 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -2.27688	SlogP: -1.91493	Reactive groups: 0

Topological Properties
Globularity: 0.0404615	Sterimol/B1: 2.94633	Sterimol/B2: 3.34408	Sterimol/B3: 4.2081
Sterimol/B4: 5.5762	Sterimol/L: 15.2311

Surface and Volume Properties
Accessible surface: 489.934	Positive charged surface: 240.698	Negative charged surface: 245.524	Volume: 254.75
Hydrophobic surface: 243.266	Hydrophilic surface: 246.668

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:

MMs02812973
PUBCHEM-ZINC01529648