MMsINC Database Search


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MMsINC code: MMs02374829

Type: Neutral
Formula: C₇H₁₆O₃

SMILES:

O(C(CO)C)C(OCC)C

InChI:

InChI=1/C7H16O3/c1-4-9-7(3)10-6(2)5-8/h6-8H,4-5H2,1-3H3/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4575 kcal/mol

Physical Properties
Molecular Weight: 148.202 g/mol	logS: -0.53564	SlogP: 0.7663	Reactive groups: 0

Topological Properties
Globularity: 0.133544	Sterimol/B1: 2.36227	Sterimol/B2: 3.53355	Sterimol/B3: 3.67326
Sterimol/B4: 5.41706	Sterimol/L: 10.2496

Surface and Volume Properties
Accessible surface: 363.357	Positive charged surface: 275.928	Negative charged surface: 87.4289	Volume: 162
Hydrophobic surface: 239.394	Hydrophilic surface: 123.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.