MMsINC Database Search


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MMsINC code: MMs00850841

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.89048 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -2.17189	SlogP: 0.2044	Reactive groups: 0

Topological Properties
Globularity: 0.0613729	Sterimol/B1: 2.76476	Sterimol/B2: 3.35635	Sterimol/B3: 3.84308
Sterimol/B4: 5.72727	Sterimol/L: 15.0804

Surface and Volume Properties
Accessible surface: 442.047	Positive charged surface: 240.897	Negative charged surface: 201.151	Volume: 218.875
Hydrophobic surface: 252.511	Hydrophilic surface: 189.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00850840
CHEMDIV-ZINC00424199