MMsINC Database Search


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

MMsINC code: MMs02267466

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\CO

InChI:

InChI=1/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3333 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.76248	SlogP: 1.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0224643	Sterimol/B1: 1.9729	Sterimol/B2: 2.48755	Sterimol/B3: 2.70319
Sterimol/B4: 7.54119	Sterimol/L: 13.7088

Surface and Volume Properties
Accessible surface: 432.231	Positive charged surface: 324.814	Negative charged surface: 107.417	Volume: 197.75
Hydrophobic surface: 334.877	Hydrophilic surface: 97.354

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:

Ions/Tautomers related molecules: no related molecules available.