MMsINC Database Search


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

MMsINC code: MMs02348912

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C(CCC1CCC=CC1)c1ccccc1

InChI:

InChI=1/C15H18O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13H,4,7-8,11-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7706 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -3.72388	SlogP: 4.0058	Reactive groups: 0

Topological Properties
Globularity: 0.0404798	Sterimol/B1: 3.03149	Sterimol/B2: 3.27101	Sterimol/B3: 3.44712
Sterimol/B4: 4.68591	Sterimol/L: 14.9421

Surface and Volume Properties
Accessible surface: 463.174	Positive charged surface: 295.776	Negative charged surface: 167.398	Volume: 234.375
Hydrophobic surface: 399.891	Hydrophilic surface: 63.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.