MMsINC Database Search


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MMsINC code: MMs02203204

Type: Neutral
Formula: C₁₉H₂₆O₆

SMILES:

O1C(C(OCCCC)=O)C(OC1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C19H26O6/c1-3-5-12-22-17(20)15-16(18(21)23-13-6-4-2)25-19(24-15)14-10-8-7-9-11-14/h7-11,15-16,19H,3-6,12-13H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6442 kcal/mol

Physical Properties
Molecular Weight: 350.411 g/mol	logS: -4.57803	SlogP: 3.2513	Reactive groups: 0

Topological Properties
Globularity: 0.0376306	Sterimol/B1: 2.46494	Sterimol/B2: 2.53539	Sterimol/B3: 3.38959
Sterimol/B4: 10.9369	Sterimol/L: 17.0392

Surface and Volume Properties
Accessible surface: 678.677	Positive charged surface: 465.214	Negative charged surface: 213.462	Volume: 345.875
Hydrophobic surface: 547.551	Hydrophilic surface: 131.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.