MMsINC Database Search


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MMsINC code: MMs02300613

Type: Neutral
Formula: C₆H₁₄O₃

SMILES:

O(CC(O)CO)CCC

InChI:

InChI=1/C6H14O3/c1-2-3-9-5-6(8)4-7/h6-8H,2-5H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4438 kcal/mol

Physical Properties
Molecular Weight: 134.175 g/mol	logS: 0.14292	SlogP: -0.2338	Reactive groups: 0

Topological Properties
Globularity: 0.06178	Sterimol/B1: 2.67683	Sterimol/B2: 2.76389	Sterimol/B3: 3.06173
Sterimol/B4: 3.62884	Sterimol/L: 13.0037

Surface and Volume Properties
Accessible surface: 357.355	Positive charged surface: 282.318	Negative charged surface: 75.0373	Volume: 140.5
Hydrophobic surface: 230.547	Hydrophilic surface: 126.808

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.