MMsINC Database Search


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MMsINC code: MMs00024392

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

O(C(=O)c1ccccc1C(OCCCCCC)=O)CCCCCC

InChI:

InChI=1/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0281 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -6.29762	SlogP: 5.1608	Reactive groups: 0

Topological Properties
Globularity: 0.0193944	Sterimol/B1: 2.34058	Sterimol/B2: 2.51765	Sterimol/B3: 4.21874
Sterimol/B4: 10.5484	Sterimol/L: 21.6792

Surface and Volume Properties
Accessible surface: 709.88	Positive charged surface: 527.23	Negative charged surface: 182.65	Volume: 357.875
Hydrophobic surface: 612.037	Hydrophilic surface: 97.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.