MMsINC Database Search


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MMsINC code: MMs03922660

Type: Neutral
Formula: C₈H₁₄O₅

SMILES:

O1C2OC(OC2C(O)C1CO)(C)C

InChI:

InChI=1/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0189 kcal/mol

Physical Properties
Molecular Weight: 190.195 g/mol	logS: -0.50217	SlogP: -0.784	Reactive groups: 0

Topological Properties
Globularity: 0.118014	Sterimol/B1: 3.04327	Sterimol/B2: 3.38671	Sterimol/B3: 3.45404
Sterimol/B4: 4.42043	Sterimol/L: 11.2497

Surface and Volume Properties
Accessible surface: 372.514	Positive charged surface: 269.16	Negative charged surface: 103.354	Volume: 170.375
Hydrophobic surface: 199.599	Hydrophilic surface: 172.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.