MMsINC Database Search


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

MMsINC code: MMs02360279

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C)c1cc(CCC)c(O)cc1

InChI:

InChI=1/C10H14O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h5-7,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7242 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.26422	SlogP: 2.35327	Reactive groups: 0

Topological Properties
Globularity: 0.05325	Sterimol/B1: 2.45227	Sterimol/B2: 2.65704	Sterimol/B3: 3.20985
Sterimol/B4: 5.07562	Sterimol/L: 12.4668

Surface and Volume Properties
Accessible surface: 384.197	Positive charged surface: 273.679	Negative charged surface: 110.518	Volume: 175
Hydrophobic surface: 313.172	Hydrophilic surface: 71.025

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.