MMsINC Database Search


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MMsINC code: MMs03505750

Type: Neutral
Formula: C₆H₁₄O₃

SMILES:

O(C(OC)(C(O)C)C)C

InChI:

InChI=1/C6H14O3/c1-5(7)6(2,8-3)9-4/h5,7H,1-4H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8257 kcal/mol

Physical Properties
Molecular Weight: 134.175 g/mol	logS: -0.38366	SlogP: 0.3762	Reactive groups: 0

Topological Properties
Globularity: 0.274563	Sterimol/B1: 2.691	Sterimol/B2: 3.60368	Sterimol/B3: 4.08532
Sterimol/B4: 4.12222	Sterimol/L: 9.42522

Surface and Volume Properties
Accessible surface: 315.895	Positive charged surface: 252.967	Negative charged surface: 62.9283	Volume: 142.25
Hydrophobic surface: 223.544	Hydrophilic surface: 92.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.