MMsINC Database Search


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MMsINC code: MMs03522218

Type: Neutral
Formula: C₂₁H₁₉FO₂

SMILES:

Fc1c2c(ccc1)c(c1c(-c3c(cccc3)C(OC)C1O)c2C)C

InChI:

InChI=1/C21H19FO2/c1-11-13-9-6-10-16(22)17(13)12(2)18-14-7-4-5-8-15(14)21(24-3)20(23)19(11)18/h4-10,20-21,23H,1-3H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.157 kcal/mol

Physical Properties
Molecular Weight: 322.379 g/mol	logS: -6.96802	SlogP: 5.18824	Reactive groups: 0

Topological Properties
Globularity: 0.0764934	Sterimol/B1: 1.99832	Sterimol/B2: 2.98928	Sterimol/B3: 4.0987
Sterimol/B4: 8.37988	Sterimol/L: 14.1371

Surface and Volume Properties
Accessible surface: 521.117	Positive charged surface: 315.666	Negative charged surface: 193.073	Volume: 308.875
Hydrophobic surface: 480.429	Hydrophilic surface: 40.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.