MMsINC Database Search


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MMsINC code: MMs02231132

Type: Neutral
Formula: C₁₆H₂₄O₄

SMILES:

O(C(=O)Cc1ccccc1)CCOCCOCCCC

InChI:

InChI=1/C16H24O4/c1-2-3-9-18-10-11-19-12-13-20-16(17)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6638 kcal/mol

Physical Properties
Molecular Weight: 280.364 g/mol	logS: -3.15756	SlogP: 2.60557	Reactive groups: 1

Topological Properties
Globularity: 0.0430044	Sterimol/B1: 2.36605	Sterimol/B2: 2.6438	Sterimol/B3: 4.01385
Sterimol/B4: 8.17371	Sterimol/L: 18.1472

Surface and Volume Properties
Accessible surface: 620.797	Positive charged surface: 473.495	Negative charged surface: 147.303	Volume: 295
Hydrophobic surface: 556.917	Hydrophilic surface: 63.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.