MMsINC Database Search


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MMsINC code: MMs00077416

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(CC)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C10H11NO4/c1-2-15-10(14)11-8-5-3-4-7(6-8)9(12)13/h3-6H,2H2,1H3,(H,11,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5997 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -2.22085	SlogP: 0.6185	Reactive groups: 0

Topological Properties
Globularity: 0.010867	Sterimol/B1: 2.38039	Sterimol/B2: 2.38224	Sterimol/B3: 4.06067
Sterimol/B4: 5.03651	Sterimol/L: 14.2199

Surface and Volume Properties
Accessible surface: 419.857	Positive charged surface: 233.418	Negative charged surface: 186.439	Volume: 189.75
Hydrophobic surface: 246.849	Hydrophilic surface: 173.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00077415
ASINEX-ZINC00116389