MMsINC Database Search


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MMsINC code: MMs02491516

Type: Neutral
Formula: C₈H₁₄O₅

SMILES:

O1COC2C(OCOC2)C1C(O)C

InChI:

InChI=1/C8H14O5/c1-5(9)7-8-6(11-4-13-7)2-10-3-12-8/h5-9H,2-4H2,1H3/t5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2743 kcal/mol

Physical Properties
Molecular Weight: 190.195 g/mol	logS: 0.00555	SlogP: -0.5184	Reactive groups: 0

Topological Properties
Globularity: 0.156942	Sterimol/B1: 3.1373	Sterimol/B2: 3.18904	Sterimol/B3: 3.90988
Sterimol/B4: 4.51034	Sterimol/L: 10.7862

Surface and Volume Properties
Accessible surface: 367.543	Positive charged surface: 303.366	Negative charged surface: 64.1762	Volume: 170.5
Hydrophobic surface: 230.598	Hydrophilic surface: 136.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.