MMsINC Database Search


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MMsINC code: MMs00329427

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C12H12N2O4/c1-8-2-4-9(5-3-8)13-6-10(15)14(12(13)18)7-11(16)17/h2-5H,6-7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3414 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -2.48257	SlogP: -0.48648	Reactive groups: 0

Topological Properties
Globularity: 0.0342133	Sterimol/B1: 2.65911	Sterimol/B2: 3.36166	Sterimol/B3: 3.63129
Sterimol/B4: 4.49788	Sterimol/L: 14.7799

Surface and Volume Properties
Accessible surface: 448.875	Positive charged surface: 238.656	Negative charged surface: 210.219	Volume: 221.125
Hydrophobic surface: 283.076	Hydrophilic surface: 165.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00329426
ASINEX-ZINC04384667