MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02857235

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9542 kcal/mol

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

Topological Properties
Globularity: 0.127126	Sterimol/B1: 3.02253	Sterimol/B2: 3.78734	Sterimol/B3: 4.03582
Sterimol/B4: 5.93648	Sterimol/L: 12.1147

Surface and Volume Properties
Accessible surface: 402.472	Positive charged surface: 206.099	Negative charged surface: 196.373	Volume: 196.375
Hydrophobic surface: 292.807	Hydrophilic surface: 109.665

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:

MMs02857234
PUBCHEM-ZINC02023329