MMsINC Database Search


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

FRINTON-ZINC05114151

MMsINC code: MMs01728124

Type: Tautomer
Formula: C₁₀H₁₀O₃

SMILES:

Oc1ccccc1C(=O)CC(=O)C

InChI:

InChI=1/C10H10O3/c1-7(11)6-10(13)8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3166 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.54847	SlogP: 1.554	Reactive groups: 1

Topological Properties
Globularity: 0.0195127	Sterimol/B1: 2.35636	Sterimol/B2: 2.41097	Sterimol/B3: 3.9111
Sterimol/B4: 4.47875	Sterimol/L: 12.5633

Surface and Volume Properties
Accessible surface: 374.436	Positive charged surface: 223.799	Negative charged surface: 150.638	Volume: 171.25
Hydrophobic surface: 272.726	Hydrophilic surface: 101.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01728122
FRINTON-ZINC05114151