MMsINC Database Search


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

MMsINC code: MMs03912625

Type: Neutral
Formula: C₁₁H₁₈O₂

SMILES:

OC1CC2CC(O)C=CC2(CC1)C

InChI:

InChI=1/C11H18O2/c1-11-4-2-9(12)6-8(11)7-10(13)3-5-11/h2,4,8-10,12-13H,3,5-7H2,1H3/t8-,9+,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7995 kcal/mol

Physical Properties
Molecular Weight: 182.263 g/mol	logS: -1.45752	SlogP: 1.4745	Reactive groups: 0

Topological Properties
Globularity: 0.273171	Sterimol/B1: 2.39899	Sterimol/B2: 2.47251	Sterimol/B3: 4.18521
Sterimol/B4: 5.87339	Sterimol/L: 10.5873

Surface and Volume Properties
Accessible surface: 371.629	Positive charged surface: 271.799	Negative charged surface: 99.83	Volume: 188.5
Hydrophobic surface: 234.725	Hydrophilic surface: 136.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.