MMsINC Database Search


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

MMsINC code: MMs02838488

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CC=C)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5383 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.30908	SlogP: 2.6501	Reactive groups: 0

Topological Properties
Globularity: 0.034886	Sterimol/B1: 1.98198	Sterimol/B2: 2.51542	Sterimol/B3: 2.65799
Sterimol/B4: 7.9757	Sterimol/L: 12.4142

Surface and Volume Properties
Accessible surface: 423.606	Positive charged surface: 269.734	Negative charged surface: 153.872	Volume: 193.5
Hydrophobic surface: 328.653	Hydrophilic surface: 94.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.