MMsINC Database Search


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MMsINC code: MMs02857233

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(C(C(=O)[O-])(C)c1ccccc1)C(=O)C

InChI:

InChI=1/C11H12O4/c1-8(12)15-11(2,10(13)14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9539 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -2.35747	SlogP: 0.5263	Reactive groups: 0

Topological Properties
Globularity: 0.127072	Sterimol/B1: 3.02171	Sterimol/B2: 3.78599	Sterimol/B3: 4.036
Sterimol/B4: 5.93693	Sterimol/L: 12.1148

Surface and Volume Properties
Accessible surface: 400.982	Positive charged surface: 203.594	Negative charged surface: 197.388	Volume: 196.5
Hydrophobic surface: 292.22	Hydrophilic surface: 108.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02857232
PUBCHEM-ZINC02023327