MMsINC Database Search


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MMsINC code: MMs03750083

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(C)C(OC)C(O)CC1O

InChI:

InChI=1/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.048 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: -0.02929	SlogP: -0.5105	Reactive groups: 0

Topological Properties
Globularity: 0.248857	Sterimol/B1: 2.33983	Sterimol/B2: 3.13987	Sterimol/B3: 3.40103
Sterimol/B4: 7.02589	Sterimol/L: 9.77854

Surface and Volume Properties
Accessible surface: 347.41	Positive charged surface: 281.793	Negative charged surface: 65.6172	Volume: 154.625
Hydrophobic surface: 220.815	Hydrophilic surface: 126.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.