MMsINC Database Search


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

MMsINC code: MMs02144837

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CC)c1ccc(cc1O)\C=C\C

InChI:

InChI=1/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5503 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.82761	SlogP: 2.824	Reactive groups: 0

Topological Properties
Globularity: 0.0169378	Sterimol/B1: 2.40638	Sterimol/B2: 2.42397	Sterimol/B3: 2.60844
Sterimol/B4: 5.22566	Sterimol/L: 13.8934

Surface and Volume Properties
Accessible surface: 414.191	Positive charged surface: 269.679	Negative charged surface: 144.512	Volume: 190
Hydrophobic surface: 322.106	Hydrophilic surface: 92.085

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.