MMsINC Database Search


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MMsINC code: MMs00829272

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O=C(C)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7343 kcal/mol

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

Topological Properties
Globularity: 0.0105033	Sterimol/B1: 2.38576	Sterimol/B2: 2.38584	Sterimol/B3: 3.26486
Sterimol/B4: 4.38392	Sterimol/L: 16.8877

Surface and Volume Properties
Accessible surface: 456.781	Positive charged surface: 247.601	Negative charged surface: 209.179	Volume: 217.75
Hydrophobic surface: 271.946	Hydrophilic surface: 184.835

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:

MMs00829271
CHEMDIV-ZINC00028116