MMsINC Database Search


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MMsINC code: MMs00644786

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2331 kcal/mol

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

Topological Properties
Globularity: 0.471253	Sterimol/B1: 2.37778	Sterimol/B2: 3.49378	Sterimol/B3: 4.17989
Sterimol/B4: 4.87537	Sterimol/L: 9.02022

Surface and Volume Properties
Accessible surface: 365.299	Positive charged surface: 273.504	Negative charged surface: 91.795	Volume: 185.25
Hydrophobic surface: 232.464	Hydrophilic surface: 132.835

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

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Ions/Tautomers related molecules: no related molecules available.