MMsINC Database Search


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

MMsINC code: MMs02219055

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1ccc(cc1)\C=C(\C(O)=O)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4058 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.5151	SlogP: 1.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0758717	Sterimol/B1: 2.38874	Sterimol/B2: 3.2173	Sterimol/B3: 3.25244
Sterimol/B4: 4.63005	Sterimol/L: 11.6263

Surface and Volume Properties
Accessible surface: 369.709	Positive charged surface: 228.227	Negative charged surface: 141.482	Volume: 169.75
Hydrophobic surface: 244.365	Hydrophilic surface: 125.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules: no related molecules available.