MMsINC Database Search


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MMsINC code: MMs02864544

Type: Neutral
Formula: C₆H₁₄O₃

SMILES:

O(C(C)C)CC(O)CO

InChI:

InChI=1/C6H14O3/c1-5(2)9-4-6(8)3-7/h5-8H,3-4H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8528 kcal/mol

Physical Properties
Molecular Weight: 134.175 g/mol	logS: 0.01748	SlogP: -0.2354	Reactive groups: 0

Topological Properties
Globularity: 0.0780622	Sterimol/B1: 2.24022	Sterimol/B2: 2.81989	Sterimol/B3: 2.99847
Sterimol/B4: 4.90516	Sterimol/L: 11.6282

Surface and Volume Properties
Accessible surface: 350.975	Positive charged surface: 260.815	Negative charged surface: 90.1603	Volume: 143.125
Hydrophobic surface: 201.895	Hydrophilic surface: 149.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.