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MMsINC code: MMs01872125

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

O=C1N(C(CC)C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C12H12N2O4/c1-2-9(11(16)17)14-10(15)7-5-3-4-6-8(7)13-12(14)18/h3-6,9H,2H2,1H3,(H,13,18)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2562 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -2.61718	SlogP: 0.2028	Reactive groups: 0

Topological Properties
Globularity: 0.152469	Sterimol/B1: 2.29959	Sterimol/B2: 2.56591	Sterimol/B3: 5.35487
Sterimol/B4: 5.91758	Sterimol/L: 12.5096

Surface and Volume Properties
Accessible surface: 428.817	Positive charged surface: 224.8	Negative charged surface: 204.017	Volume: 221.625
Hydrophobic surface: 253.341	Hydrophilic surface: 175.476

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

search links for this molecule:

Parent related molecule:

MMs01872124
IBS-ZINC03883090