MMsINC Database Search


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MMsINC code: MMs02813330

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8336 kcal/mol

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

Topological Properties
Globularity: 0.258231	Sterimol/B1: 2.26389	Sterimol/B2: 2.56571	Sterimol/B3: 3.31243
Sterimol/B4: 4.65362	Sterimol/L: 8.15939

Surface and Volume Properties
Accessible surface: 272.803	Positive charged surface: 200.818	Negative charged surface: 71.9851	Volume: 100.75
Hydrophobic surface: 103.033	Hydrophilic surface: 169.77

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.