MMsINC Database Search


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MMsINC code: MMs02404000

Type: Neutral
Formula: C₈H₁₄O₄

SMILES:

O1C2OC(OC2C(O)C1C)(C)C

InChI:

InChI=1/C8H14O4/c1-4-5(9)6-7(10-4)12-8(2,3)11-6/h4-7,9H,1-3H3/t4-,5+,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4559 kcal/mol

Physical Properties
Molecular Weight: 174.196 g/mol	logS: -1.03192	SlogP: 0.2436	Reactive groups: 0

Topological Properties
Globularity: 0.130561	Sterimol/B1: 2.51289	Sterimol/B2: 3.48312	Sterimol/B3: 3.59337
Sterimol/B4: 3.86656	Sterimol/L: 10.7778

Surface and Volume Properties
Accessible surface: 360.149	Positive charged surface: 246.867	Negative charged surface: 113.282	Volume: 166
Hydrophobic surface: 204.937	Hydrophilic surface: 155.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.