MMsINC Database Search


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

MMsINC code: MMs02429344

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC)c1ccc(cc1)\C=C/C(O)=O

InChI:

InChI=1/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9527 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.23769	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0494298	Sterimol/B1: 2.60612	Sterimol/B2: 3.12254	Sterimol/B3: 3.21477
Sterimol/B4: 4.56224	Sterimol/L: 13.4197

Surface and Volume Properties
Accessible surface: 410.638	Positive charged surface: 263.337	Negative charged surface: 147.301	Volume: 189.625
Hydrophobic surface: 298.974	Hydrophilic surface: 111.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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.