MMsINC Database Search


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MMsINC code: MMs00285086

Type: Neutral
Formula: C₂₃H₂₈O₃

SMILES:

O(C(=O)CCC)CC(=O)c1ccc(cc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C23H28O3/c1-3-5-6-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17-26-23(25)7-4-2/h9-16H,3-8,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2077 kcal/mol

Physical Properties
Molecular Weight: 352.474 g/mol	logS: -7.78349	SlogP: 5.61227	Reactive groups: 1

Topological Properties
Globularity: 0.0163366	Sterimol/B1: 2.47655	Sterimol/B2: 2.49399	Sterimol/B3: 4.43459
Sterimol/B4: 5.72365	Sterimol/L: 25.2738

Surface and Volume Properties
Accessible surface: 712.881	Positive charged surface: 451.835	Negative charged surface: 250.689	Volume: 373.875
Hydrophobic surface: 589.665	Hydrophilic surface: 123.216

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: 1

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Ions/Tautomers related molecules: no related molecules available.