MMsINC Database Search


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

MMsINC code: MMs03166775

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C1CCC2C3CCCCC3(C=CC2=C1C)C

InChI:

InChI=1/C16H22O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h8,10,13-14H,3-7,9H2,1-2H3/t13-,14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1487 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -4.59602	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.293229	Sterimol/B1: 2.28818	Sterimol/B2: 3.58446	Sterimol/B3: 4.98791
Sterimol/B4: 6.34799	Sterimol/L: 12.0155

Surface and Volume Properties
Accessible surface: 432.808	Positive charged surface: 308.943	Negative charged surface: 123.865	Volume: 244.5
Hydrophobic surface: 372.074	Hydrophilic surface: 60.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.