MMsINC Database Search


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MMsINC code: MMs02905343

Type: Neutral
Formula: C₁₁H₂₀O₅

SMILES:

O1C(C(OC1(C)C)CO)C1OC(OC1)(C)C

InChI:

InChI=1/C11H20O5/c1-10(2)13-6-8(15-10)9-7(5-12)14-11(3,4)16-9/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6406 kcal/mol

Physical Properties
Molecular Weight: 232.276 g/mol	logS: -1.677	SlogP: 0.6503	Reactive groups: 0

Topological Properties
Globularity: 0.214311	Sterimol/B1: 3.00871	Sterimol/B2: 3.04601	Sterimol/B3: 4.73506
Sterimol/B4: 6.88262	Sterimol/L: 11.9872

Surface and Volume Properties
Accessible surface: 452.042	Positive charged surface: 332.031	Negative charged surface: 120.011	Volume: 226.125
Hydrophobic surface: 297.819	Hydrophilic surface: 154.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.