MMsINC Database Search


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MMsINC code: MMs03936742

Type: Neutral
Formula: C₉H₁₈O₄

SMILES:

O1C(C(O)C)C(OC1(C)C)C(O)C

InChI:

InChI=1/C9H18O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h5-8,10-11H,1-4H3/t5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9949 kcal/mol

Physical Properties
Molecular Weight: 190.239 g/mol	logS: -0.98438	SlogP: 0.2681	Reactive groups: 0

Topological Properties
Globularity: 0.279852	Sterimol/B1: 2.10106	Sterimol/B2: 3.05183	Sterimol/B3: 3.84779
Sterimol/B4: 7.65405	Sterimol/L: 9.92708

Surface and Volume Properties
Accessible surface: 395.74	Positive charged surface: 289.433	Negative charged surface: 106.307	Volume: 189.625
Hydrophobic surface: 236.163	Hydrophilic surface: 159.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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.