MMsINC Database Search


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MMsINC code: MMs02407363

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1CC2OC(OC2C(O)C1OC)(C)C

InChI:

InChI=1/C9H16O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9153 kcal/mol

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

Topological Properties
Globularity: 0.193219	Sterimol/B1: 2.18267	Sterimol/B2: 2.55118	Sterimol/B3: 4.65603
Sterimol/B4: 5.59598	Sterimol/L: 12.2029

Surface and Volume Properties
Accessible surface: 389.729	Positive charged surface: 303.204	Negative charged surface: 86.525	Volume: 186.875
Hydrophobic surface: 270.931	Hydrophilic surface: 118.798

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.