MMsINC Database Search


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MMsINC code: MMs02501406

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(CO)C(O)CCC1OC

InChI:

InChI=1/C7H14O4/c1-10-7-3-2-5(9)6(4-8)11-7/h5-9H,2-4H2,1H3/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9686 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: 0.09615	SlogP: -0.5089	Reactive groups: 0

Topological Properties
Globularity: 0.214342	Sterimol/B1: 2.78596	Sterimol/B2: 3.37272	Sterimol/B3: 3.84146
Sterimol/B4: 5.39953	Sterimol/L: 8.86658

Surface and Volume Properties
Accessible surface: 349.73	Positive charged surface: 294.694	Negative charged surface: 55.0356	Volume: 157
Hydrophobic surface: 247.432	Hydrophilic surface: 102.298

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.