MMsINC Database Search


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MMsINC code: MMs02203202

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+,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4688 kcal/mol

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

Topological Properties
Globularity: 0.0714363	Sterimol/B1: 3.34256	Sterimol/B2: 4.30543	Sterimol/B3: 5.90044
Sterimol/B4: 7.53201	Sterimol/L: 17.6308

Surface and Volume Properties
Accessible surface: 661.56	Positive charged surface: 466.479	Negative charged surface: 195.08	Volume: 344.25
Hydrophobic surface: 543.639	Hydrophilic surface: 117.921

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.