MMsINC Database Search


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

MMsINC code: MMs03086958

Type: Neutral
Formula: C₁₀H₁₈O₃

SMILES:

O1C2CC(CC(O)C2(O)C)C1(C)C

InChI:

InChI=1/C10H18O3/c1-9(2)6-4-7(11)10(3,12)8(5-6)13-9/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5241 kcal/mol

Physical Properties
Molecular Weight: 186.251 g/mol	logS: -1.08728	SlogP: 0.6857	Reactive groups: 0

Topological Properties
Globularity: 0.356419	Sterimol/B1: 3.13334	Sterimol/B2: 3.40709	Sterimol/B3: 3.8841
Sterimol/B4: 4.76005	Sterimol/L: 9.84856

Surface and Volume Properties
Accessible surface: 365.084	Positive charged surface: 265.961	Negative charged surface: 99.1227	Volume: 186.25
Hydrophobic surface: 230.656	Hydrophilic surface: 134.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.