MMsINC Database Search


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MMsINC code: MMs00746061

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(CCCCOc1ccc(OCC)cc1)c1ccccc1C(=O)C

InChI:

InChI=1/C20H24O4/c1-3-22-17-10-12-18(13-11-17)23-14-6-7-15-24-20-9-5-4-8-19(20)16(2)21/h4-5,8-13H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1084 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -4.37338	SlogP: 4.5259	Reactive groups: 0

Topological Properties
Globularity: 0.00707704	Sterimol/B1: 2.37583	Sterimol/B2: 2.52359	Sterimol/B3: 3.96146
Sterimol/B4: 6.36884	Sterimol/L: 21.264

Surface and Volume Properties
Accessible surface: 657.739	Positive charged surface: 439.369	Negative charged surface: 218.369	Volume: 336.625
Hydrophobic surface: 584.626	Hydrophilic surface: 73.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.