MMsINC Database Search


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

MMsINC code: MMs03507218

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

Oc1ccccc1C(C)c1ccccc1

InChI:

InChI=1/C14H14O/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11,15H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1006 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.34108	SlogP: 3.544	Reactive groups: 0

Topological Properties
Globularity: 0.27114	Sterimol/B1: 1.969	Sterimol/B2: 3.61288	Sterimol/B3: 4.83808
Sterimol/B4: 5.60717	Sterimol/L: 11.6924

Surface and Volume Properties
Accessible surface: 411.994	Positive charged surface: 241.819	Negative charged surface: 170.175	Volume: 210.5
Hydrophobic surface: 351.458	Hydrophilic surface: 60.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.