MMsINC Database Search


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MMsINC code: MMs03763588

Type: Neutral
Formula: C₆H₁₂O₃

SMILES:

O1C(C)C(O)CCC1O

InChI:

InChI=1/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1353 kcal/mol

Physical Properties
Molecular Weight: 132.159 g/mol	logS: -0.08842	SlogP: -0.1354	Reactive groups: 0

Topological Properties
Globularity: 0.174299	Sterimol/B1: 2.50996	Sterimol/B2: 2.76089	Sterimol/B3: 3.03352
Sterimol/B4: 5.3838	Sterimol/L: 8.88386

Surface and Volume Properties
Accessible surface: 314.046	Positive charged surface: 236.445	Negative charged surface: 77.6006	Volume: 129
Hydrophobic surface: 183.948	Hydrophilic surface: 130.098

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

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.