MMsINC Database Search


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MMsINC code: MMs00024934

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O(CC)c1ccc(NC(=O)\C=C/C(=O)[O-])cc1

InChI:

InChI=1/C12H13NO4/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/p-1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.64419 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.72667	SlogP: 0.3299	Reactive groups: 0

Topological Properties
Globularity: 0.00745712	Sterimol/B1: 2.3823	Sterimol/B2: 2.38485	Sterimol/B3: 4.30936
Sterimol/B4: 4.36524	Sterimol/L: 15.5617

Surface and Volume Properties
Accessible surface: 455.411	Positive charged surface: 254.428	Negative charged surface: 200.983	Volume: 217.5
Hydrophobic surface: 291.874	Hydrophilic surface: 163.537

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:

MMs00024933
ALFAAESAR-ZINC04582716