MMsINC Database Search


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MMsINC code: MMs02408655

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(CO)C(O)CC1OCC

InChI:

InChI=1/C7H14O4/c1-2-10-7-3-5(9)6(4-8)11-7/h5-9H,2-4H2,1H3/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2945 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: -0.02929	SlogP: -0.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0980841	Sterimol/B1: 2.53952	Sterimol/B2: 3.61371	Sterimol/B3: 4.25305
Sterimol/B4: 4.38039	Sterimol/L: 11.1504

Surface and Volume Properties
Accessible surface: 377.59	Positive charged surface: 300.034	Negative charged surface: 77.5562	Volume: 156.75
Hydrophobic surface: 239.854	Hydrophilic surface: 137.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.