MMsINC Database Search


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MMsINC code: MMs01950941

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O(C)c1ccccc1C(O)(C(O)C)c1ccccc1OC

InChI:

InChI=1/C17H20O4/c1-12(18)17(19,13-8-4-6-10-15(13)20-2)14-9-5-7-11-16(14)21-3/h4-12,18-19H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.744 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -3.14923	SlogP: 2.632	Reactive groups: 0

Topological Properties
Globularity: 0.272044	Sterimol/B1: 2.21668	Sterimol/B2: 3.10714	Sterimol/B3: 4.86198
Sterimol/B4: 7.82229	Sterimol/L: 12.8731

Surface and Volume Properties
Accessible surface: 495.397	Positive charged surface: 357.087	Negative charged surface: 138.31	Volume: 284.5
Hydrophobic surface: 422.238	Hydrophilic surface: 73.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.