MMsINC Database Search


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MMsINC code: MMs00746310

Type: Neutral
Formula: C₂₀H₂₃FO₃

SMILES:

Fc1ccc(OCCCCOc2ccc(cc2OC)CC=C)cc1

InChI:

InChI=1/C20H23FO3/c1-3-6-16-7-12-19(20(15-16)22-2)24-14-5-4-13-23-18-10-8-17(21)9-11-18/h3,7-12,15H,1,4-6,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6319 kcal/mol

Physical Properties
Molecular Weight: 330.399 g/mol	logS: -5.50049	SlogP: 4.80077	Reactive groups: 0

Topological Properties
Globularity: 0.0156169	Sterimol/B1: 2.50029	Sterimol/B2: 2.77662	Sterimol/B3: 3.40834
Sterimol/B4: 8.14371	Sterimol/L: 21.0856

Surface and Volume Properties
Accessible surface: 659.01	Positive charged surface: 442.521	Negative charged surface: 216.489	Volume: 333.875
Hydrophobic surface: 591.293	Hydrophilic surface: 67.717

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.