MMsINC Database Search


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MMsINC code: MMs02391240

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1C(C2OC(OC2C1OC)(C)C)CO

InChI:

InChI=1/C9H16O5/c1-9(2)13-6-5(4-10)12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2393 kcal/mol

Physical Properties
Molecular Weight: 204.222 g/mol	logS: -0.84735	SlogP: -0.1299	Reactive groups: 0

Topological Properties
Globularity: 0.205155	Sterimol/B1: 2.14778	Sterimol/B2: 4.53729	Sterimol/B3: 4.90879
Sterimol/B4: 5.0721	Sterimol/L: 10.4832

Surface and Volume Properties
Accessible surface: 414.725	Positive charged surface: 321.737	Negative charged surface: 92.9879	Volume: 190.375
Hydrophobic surface: 277.077	Hydrophilic surface: 137.648

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.