MMsINC Database Search


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MMsINC code: MMs02147491

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O=C(CCC(=O)[O-])c1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8211 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -1.91937	SlogP: 0.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0125423	Sterimol/B1: 2.37821	Sterimol/B2: 2.37973	Sterimol/B3: 2.68884
Sterimol/B4: 6.33967	Sterimol/L: 15.4771

Surface and Volume Properties
Accessible surface: 455.814	Positive charged surface: 244.908	Negative charged surface: 210.906	Volume: 218.375
Hydrophobic surface: 275.32	Hydrophilic surface: 180.494

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:

MMs02147490
MAYBRIDGE-ZINC00366930