MMsINC Database Search


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

MMsINC code: MMs02342543

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

OCc1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C12H12O/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-7,13H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6219 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -3.5077	SlogP: 2.90692	Reactive groups: 0

Topological Properties
Globularity: 0.0239818	Sterimol/B1: 2.37521	Sterimol/B2: 2.51226	Sterimol/B3: 2.97919
Sterimol/B4: 7.08334	Sterimol/L: 10.7463

Surface and Volume Properties
Accessible surface: 373.123	Positive charged surface: 219.655	Negative charged surface: 142.847	Volume: 181.625
Hydrophobic surface: 317.48	Hydrophilic surface: 55.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.