MMsINC Database Search


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MMsINC code: MMs01797719

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

O=C1Nc2c(cccc2)C(=O)NC1CCC(=O)[O-]

InChI:

InChI=1/C12H12N2O4/c15-10(16)6-5-9-12(18)13-8-4-2-1-3-7(8)11(17)14-9/h1-4,9H,5-6H2,(H,13,18)(H,14,17)(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1255 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -2.22192	SlogP: -0.7328	Reactive groups: 0

Topological Properties
Globularity: 0.279909	Sterimol/B1: 2.81606	Sterimol/B2: 4.24988	Sterimol/B3: 4.74119
Sterimol/B4: 6.73073	Sterimol/L: 11.7462

Surface and Volume Properties
Accessible surface: 432.386	Positive charged surface: 223.682	Negative charged surface: 208.703	Volume: 215.25
Hydrophobic surface: 209.893	Hydrophilic surface: 222.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01797718
IBS-ZINC02161326