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MMsINC code: MMs00846759

Type: Ionized
Formula: C₁₅H₁₃NO₅-2

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H15NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6369 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -2.00457	SlogP: -0.6791	Reactive groups: 0

Topological Properties
Globularity: 0.095053	Sterimol/B1: 3.35939	Sterimol/B2: 3.4352	Sterimol/B3: 3.72031
Sterimol/B4: 6.61692	Sterimol/L: 13.2886

Surface and Volume Properties
Accessible surface: 484.808	Positive charged surface: 241.382	Negative charged surface: 243.426	Volume: 256.75
Hydrophobic surface: 281.209	Hydrophilic surface: 203.599

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

search links for this molecule:

Parent related molecule:

MMs00846758
CHEMDIV-ZINC00256506