MMsINC Database Search


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MMsINC code: MMs00853768

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1ccc(cc1)-c1n(CCc2ccccc2)c(cc1)CCC(O)=O

InChI:

InChI=1/C21H20FNO2/c22-18-8-6-17(7-9-18)20-12-10-19(11-13-21(24)25)23(20)15-14-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0618 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -4.30735	SlogP: 4.82044	Reactive groups: 0

Topological Properties
Globularity: 0.051954	Sterimol/B1: 2.54093	Sterimol/B2: 2.72391	Sterimol/B3: 3.31301
Sterimol/B4: 10.902	Sterimol/L: 15.391

Surface and Volume Properties
Accessible surface: 568.02	Positive charged surface: 293.304	Negative charged surface: 274.716	Volume: 328.75
Hydrophobic surface: 466.216	Hydrophilic surface: 101.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00853769
CHEMDIV-ZINC00469923