MMsINC Database Search


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MMsINC code: MMs02389866

Type: Neutral
Formula: C₄H₈O₃

SMILES:

O1CC(O)C(O)C1

InChI:

InChI=1/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8813 kcal/mol

Physical Properties
Molecular Weight: 104.105 g/mol	logS: 0.52306	SlogP: -1.2616	Reactive groups: 0

Topological Properties
Globularity: 0.220623	Sterimol/B1: 2.50269	Sterimol/B2: 2.71476	Sterimol/B3: 2.8449
Sterimol/B4: 4.11759	Sterimol/L: 7.57624

Surface and Volume Properties
Accessible surface: 260.179	Positive charged surface: 206.109	Negative charged surface: 54.07	Volume: 94.375
Hydrophobic surface: 143.311	Hydrophilic surface: 116.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.