MMsINC Database Search


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MMsINC code: MMs00600593

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1ccc(NCc2cc(OC)c(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C21H20FNO2/c1-24-21-13-17(14-23-19-10-8-18(22)9-11-19)7-12-20(21)25-15-16-5-3-2-4-6-16/h2-13,23H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1704 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -5.11288	SlogP: 5.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0591057	Sterimol/B1: 2.32787	Sterimol/B2: 3.3563	Sterimol/B3: 4.12337
Sterimol/B4: 6.98854	Sterimol/L: 20.6383

Surface and Volume Properties
Accessible surface: 641.191	Positive charged surface: 393.035	Negative charged surface: 248.156	Volume: 333.875
Hydrophobic surface: 605.491	Hydrophilic surface: 35.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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.