MMsINC Database Search


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MMsINC code: MMs03329521

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O=C([O-])c1ccc(cc1)CN/C(/O)=C/C(=O)C

InChI:

InChI=1/C12H13NO4/c1-8(14)6-11(15)13-7-9-2-4-10(5-3-9)12(16)17/h2-6,13,15H,7H2,1H3,(H,16,17)/p-1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.461 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -1.9298	SlogP: 0.3945	Reactive groups: 1

Topological Properties
Globularity: 0.0764966	Sterimol/B1: 2.43264	Sterimol/B2: 3.23405	Sterimol/B3: 3.84883
Sterimol/B4: 5.14357	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 466.479	Positive charged surface: 243.707	Negative charged surface: 222.773	Volume: 219.75
Hydrophobic surface: 288.914	Hydrophilic surface: 177.565

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03329512
PUBCHEM-ZINC05631648