MMsINC Database Search


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

MMsINC code: MMs02179070

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

O=C1C(CO)C(CCC1C(C)C)C

InChI:

InChI=1/C11H20O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h7-10,12H,4-6H2,1-3H3/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9788 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -2.17278	SlogP: 1.8661	Reactive groups: 0

Topological Properties
Globularity: 0.266884	Sterimol/B1: 2.40146	Sterimol/B2: 2.46917	Sterimol/B3: 4.61965
Sterimol/B4: 6.69078	Sterimol/L: 10.1998

Surface and Volume Properties
Accessible surface: 387.317	Positive charged surface: 283.562	Negative charged surface: 103.755	Volume: 197
Hydrophobic surface: 262.571	Hydrophilic surface: 124.746

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.