MMsINC Database Search


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MMsINC code: MMs03522222

Type: Neutral
Formula: C₂₁H₁₉FO₂

SMILES:

Fc1c2c(ccc1)c(c-1c(C(O)C(OC)c3c-1cccc3)c2C)C

InChI:

InChI=1/C21H19FO2/c1-11-13-9-6-10-16(22)17(13)12(2)19-18(11)14-7-4-5-8-15(14)21(24-3)20(19)23/h4-10,20-21,23H,1-3H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.192 kcal/mol

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

Topological Properties
Globularity: 0.144781	Sterimol/B1: 2.43968	Sterimol/B2: 4.12269	Sterimol/B3: 4.57998
Sterimol/B4: 7.64242	Sterimol/L: 13.9912

Surface and Volume Properties
Accessible surface: 528.295	Positive charged surface: 326.564	Negative charged surface: 190.115	Volume: 309.875
Hydrophobic surface: 484.87	Hydrophilic surface: 43.425

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.