MMsINC Database Search


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

MMsINC code: MMs01742738

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC1c2c(CC1CO)cccc2

InChI:

InChI=1/C10H12O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,8,10-12H,5-6H2/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6288 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.21356	SlogP: 0.98007	Reactive groups: 0

Topological Properties
Globularity: 0.0581546	Sterimol/B1: 2.78358	Sterimol/B2: 3.03679	Sterimol/B3: 3.1695
Sterimol/B4: 5.29999	Sterimol/L: 11.5343

Surface and Volume Properties
Accessible surface: 362.21	Positive charged surface: 237.427	Negative charged surface: 124.783	Volume: 165.5
Hydrophobic surface: 270.526	Hydrophilic surface: 91.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.