MMsINC Database Search


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

MMsINC code: MMs02860862

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

O1CC1c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H10O/c1-2-4-10-7-11(12-8-13-12)6-5-9(10)3-1/h1-7,12H,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9712 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.5278	SlogP: 3.0066	Reactive groups: 1

Topological Properties
Globularity: 0.0407764	Sterimol/B1: 2.98562	Sterimol/B2: 3.00758	Sterimol/B3: 4.16003
Sterimol/B4: 4.24157	Sterimol/L: 12.0801

Surface and Volume Properties
Accessible surface: 376.47	Positive charged surface: 194.368	Negative charged surface: 171.03	Volume: 178.125
Hydrophobic surface: 356.955	Hydrophilic surface: 19.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.