MMsINC Database Search


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

MMsINC code: MMs02791812

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

OCc1cc(ccc1)-c1ccccc1C

InChI:

InChI=1/C14H14O/c1-11-5-2-3-8-14(11)13-7-4-6-12(9-13)10-15/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3715 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -4.0562	SlogP: 3.42072	Reactive groups: 0

Topological Properties
Globularity: 0.0917159	Sterimol/B1: 2.26414	Sterimol/B2: 2.39453	Sterimol/B3: 3.99961
Sterimol/B4: 6.37239	Sterimol/L: 12.5174

Surface and Volume Properties
Accessible surface: 425.093	Positive charged surface: 259.372	Negative charged surface: 163.406	Volume: 211.625
Hydrophobic surface: 360.676	Hydrophilic surface: 64.417

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.