MMsINC Database Search


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MMsINC code: MMs03131620

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)=76.2877 kcal/mol

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

Topological Properties
Globularity: 0.251086	Sterimol/B1: 3.71295	Sterimol/B2: 4.1701	Sterimol/B3: 4.19221
Sterimol/B4: 4.80829	Sterimol/L: 12.2012

Surface and Volume Properties
Accessible surface: 444.083	Positive charged surface: 325.209	Negative charged surface: 118.874	Volume: 223.875
Hydrophobic surface: 290.183	Hydrophilic surface: 153.9

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.