MMsINC Database Search


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

MMsINC code: MMs00644787

Type: Neutral
Formula: C₁₀H₁₈O₃

SMILES:

O1C2(C)C(O)CC(CC2O)C1(C)C

InChI:

InChI=1/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3669 kcal/mol

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

Topological Properties
Globularity: 0.476327	Sterimol/B1: 2.65298	Sterimol/B2: 3.00736	Sterimol/B3: 4.87535
Sterimol/B4: 5.73833	Sterimol/L: 9.19044

Surface and Volume Properties
Accessible surface: 364.681	Positive charged surface: 270.566	Negative charged surface: 94.1152	Volume: 185.625
Hydrophobic surface: 230.721	Hydrophilic surface: 133.96

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