MMsINC Database Search


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

MMsINC code: MMs00020957

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(C(OC)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H16O2/c1-16-15(17-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1241 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.46758	SlogP: 3.492	Reactive groups: 0

Topological Properties
Globularity: 0.357632	Sterimol/B1: 2.14913	Sterimol/B2: 2.87341	Sterimol/B3: 5.11907
Sterimol/B4: 6.26834	Sterimol/L: 11.6503

Surface and Volume Properties
Accessible surface: 446.711	Positive charged surface: 300.961	Negative charged surface: 145.751	Volume: 237.75
Hydrophobic surface: 442.105	Hydrophilic surface: 4.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.