MMsINC Database Search


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MMsINC code: MMs03763375

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

OC1C(O)C(CC(O)C1O)C

InChI:

InChI=1/C7H14O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2742 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: 0.46547	SlogP: -1.5302	Reactive groups: 0

Topological Properties
Globularity: 0.237768	Sterimol/B1: 2.91898	Sterimol/B2: 3.15486	Sterimol/B3: 3.60327
Sterimol/B4: 4.16379	Sterimol/L: 9.43715

Surface and Volume Properties
Accessible surface: 332.078	Positive charged surface: 255.503	Negative charged surface: 76.5753	Volume: 151
Hydrophobic surface: 155.551	Hydrophilic surface: 176.527

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.