MMsINC Database Search


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

MMsINC code: MMs02218134

Type: Neutral
Formula: C₁₀H₁₆O

SMILES:

OCC=1C2CC(CC=1)C2(C)C

InChI:

InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5519 kcal/mol

Physical Properties
Molecular Weight: 152.237 g/mol	logS: -2.6036	SlogP: 1.9711	Reactive groups: 0

Topological Properties
Globularity: 0.350771	Sterimol/B1: 2.0957	Sterimol/B2: 3.32271	Sterimol/B3: 4.59044
Sterimol/B4: 5.54175	Sterimol/L: 10.5237

Surface and Volume Properties
Accessible surface: 353.735	Positive charged surface: 208.113	Negative charged surface: 68.2776	Volume: 169.25
Hydrophobic surface: 252.335	Hydrophilic surface: 101.4

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.