MMsINC Database Search


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

MMsINC code: MMs03950739

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OCc1ccc(cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C15H16O/c1-11-7-12(2)9-15(8-11)14-5-3-13(10-16)4-6-14/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6907 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -4.53012	SlogP: 3.72914	Reactive groups: 0

Topological Properties
Globularity: 0.0186739	Sterimol/B1: 2.24684	Sterimol/B2: 2.51125	Sterimol/B3: 2.8543
Sterimol/B4: 7.25103	Sterimol/L: 13.8778

Surface and Volume Properties
Accessible surface: 458.517	Positive charged surface: 269.075	Negative charged surface: 178.821	Volume: 231.625
Hydrophobic surface: 395.508	Hydrophilic surface: 63.009

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.