MMsINC Database Search


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

MMsINC code: MMs00119268

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

O=C1CC(CC1)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H12O3/c13-10-6-7-12(8-10,11(14)15)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8292 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -1.87112	SlogP: 0.4273	Reactive groups: 0

Topological Properties
Globularity: 0.275363	Sterimol/B1: 3.41841	Sterimol/B2: 3.78985	Sterimol/B3: 4.52308
Sterimol/B4: 5.13239	Sterimol/L: 10.3378

Surface and Volume Properties
Accessible surface: 383.618	Positive charged surface: 191.837	Negative charged surface: 191.78	Volume: 192.875
Hydrophobic surface: 269.327	Hydrophilic surface: 114.291

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:

MMs00119267
ASINEX-ZINC00328209