MMsINC Database Search


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

MMsINC code: MMs02901983

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1ccccc1\C=C\C(OC)=O

InChI:

InChI=1/C10H10O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-7,11H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9059 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.91048	SlogP: 1.5784	Reactive groups: 0

Topological Properties
Globularity: 0.00899427	Sterimol/B1: 2.33792	Sterimol/B2: 2.40809	Sterimol/B3: 3.93913
Sterimol/B4: 4.42416	Sterimol/L: 13.428

Surface and Volume Properties
Accessible surface: 389.834	Positive charged surface: 241.542	Negative charged surface: 148.292	Volume: 174.375
Hydrophobic surface: 298.698	Hydrophilic surface: 91.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.