MMsINC Database Search


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

MMsINC code: MMs03294674

Type: Neutral
Formula: C₁₁H₂₂O₂

SMILES:

O1CCCC1CC(CCC(O)C)C

InChI:

InChI=1/C11H22O2/c1-9(5-6-10(2)12)8-11-4-3-7-13-11/h9-12H,3-8H2,1-2H3/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1641 kcal/mol

Physical Properties
Molecular Weight: 186.295 g/mol	logS: -1.73253	SlogP: 2.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0895508	Sterimol/B1: 1.969	Sterimol/B2: 3.32532	Sterimol/B3: 3.56062
Sterimol/B4: 5.45536	Sterimol/L: 14.5141

Surface and Volume Properties
Accessible surface: 441.062	Positive charged surface: 346.409	Negative charged surface: 94.6532	Volume: 210.375
Hydrophobic surface: 348.968	Hydrophilic surface: 92.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.