MMsINC Database Search


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MMsINC code: MMs00598746

Type: Neutral
Formula: C₁₀H₂₀O₄

SMILES:

O1C(CO)C(OC1(C(C)(C)C)C)CO

InChI:

InChI=1/C10H20O4/c1-9(2,3)10(4)13-7(5-11)8(6-12)14-10/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.078 kcal/mol

Physical Properties
Molecular Weight: 204.266 g/mol	logS: -0.93527	SlogP: 0.5173	Reactive groups: 0

Topological Properties
Globularity: 0.257258	Sterimol/B1: 2.16359	Sterimol/B2: 4.03834	Sterimol/B3: 5.46918
Sterimol/B4: 5.62164	Sterimol/L: 10.1749

Surface and Volume Properties
Accessible surface: 414.102	Positive charged surface: 301.298	Negative charged surface: 112.804	Volume: 205.875
Hydrophobic surface: 234.527	Hydrophilic surface: 179.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.