MMsINC Database Search


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

MMsINC code: MMs03300853

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O1c2c(cccc2)C(O)C(C)C1c1ccccc1

InChI:

InChI=1/C16H16O2/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-11,15-17H,1H3/t11-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2736 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.52656	SlogP: 3.6808	Reactive groups: 0

Topological Properties
Globularity: 0.129305	Sterimol/B1: 2.27211	Sterimol/B2: 3.74993	Sterimol/B3: 4.87236
Sterimol/B4: 5.15095	Sterimol/L: 14.1207

Surface and Volume Properties
Accessible surface: 454.885	Positive charged surface: 271.228	Negative charged surface: 183.657	Volume: 243.25
Hydrophobic surface: 392.451	Hydrophilic surface: 62.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.