MMsINC Database Search


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

MMsINC code: MMs02326005

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccc(cc1)CC(C)C1CCC(=CC1)C

InChI:

InChI=1/C16H22O/c1-12-3-7-15(8-4-12)13(2)11-14-5-9-16(17)10-6-14/h3,5-6,9-10,13,15,17H,4,7-8,11H2,1-2H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8943 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -4.68265	SlogP: 4.31717	Reactive groups: 0

Topological Properties
Globularity: 0.0619454	Sterimol/B1: 3.27654	Sterimol/B2: 3.33502	Sterimol/B3: 3.34994
Sterimol/B4: 4.37541	Sterimol/L: 15.8272

Surface and Volume Properties
Accessible surface: 485.315	Positive charged surface: 324.191	Negative charged surface: 161.124	Volume: 256
Hydrophobic surface: 399.234	Hydrophilic surface: 86.081

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

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.