MMsINC Database Search


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MMsINC code: MMs02139971

Type: Neutral
Formula: C₁₃H₂₀O₅

SMILES:

O(C)c1cccc(OC)c1C(O)(C(OC)OC)C

InChI:

InChI=1/C13H20O5/c1-13(14,12(17-4)18-5)11-9(15-2)7-6-8-10(11)16-3/h6-8,12,14H,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.029 kcal/mol

Physical Properties
Molecular Weight: 256.298 g/mol	logS: -1.74988	SlogP: 1.8417	Reactive groups: 0

Topological Properties
Globularity: 0.272728	Sterimol/B1: 2.13268	Sterimol/B2: 5.11707	Sterimol/B3: 6.15348
Sterimol/B4: 6.3515	Sterimol/L: 11.6095

Surface and Volume Properties
Accessible surface: 467.018	Positive charged surface: 387.913	Negative charged surface: 79.1046	Volume: 250.125
Hydrophobic surface: 419.374	Hydrophilic surface: 47.644

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

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.