MMsINC Database Search


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MMsINC code: MMs03089519

Type: Neutral
Formula: C₄H₈O₄

SMILES:

O1CC(O)C(O)C1O

InChI:

InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7026 kcal/mol

Physical Properties
Molecular Weight: 120.104 g/mol	logS: 0.84487	SlogP: -1.9432	Reactive groups: 0

Topological Properties
Globularity: 0.211303	Sterimol/B1: 2.15826	Sterimol/B2: 2.64195	Sterimol/B3: 3.06276
Sterimol/B4: 4.90878	Sterimol/L: 8.50737

Surface and Volume Properties
Accessible surface: 271.845	Positive charged surface: 206.237	Negative charged surface: 65.6086	Volume: 102.75
Hydrophobic surface: 106.589	Hydrophilic surface: 165.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.