MMsINC Database Search


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

MMsINC code: MMs00005329

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

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

InChI:

InChI=1/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6358 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -1.70992	SlogP: 0.3994	Reactive groups: 0

Topological Properties
Globularity: 0.0173707	Sterimol/B1: 2.37438	Sterimol/B2: 2.38277	Sterimol/B3: 3.486
Sterimol/B4: 4.33026	Sterimol/L: 13.2231

Surface and Volume Properties
Accessible surface: 374.957	Positive charged surface: 189.262	Negative charged surface: 185.695	Volume: 169.375
Hydrophobic surface: 245.688	Hydrophilic surface: 129.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00005328
ACROSORGANICS-ZINC00155985