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MMsINC code: MMs03068194

Type: Neutral
Formula: C₂₀H₂₀FNO₂

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O

InChI:

InChI=1/C20H20FNO2/c1-3-12(2)13-8-9-18-15(10-13)16(11-19(23)24)20(22-18)14-6-4-5-7-17(14)21/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.078 kcal/mol

Physical Properties
Molecular Weight: 325.383 g/mol	logS: -6.41539	SlogP: 5.11457	Reactive groups: 0

Topological Properties
Globularity: 0.060153	Sterimol/B1: 2.47717	Sterimol/B2: 4.31392	Sterimol/B3: 4.88011
Sterimol/B4: 5.58608	Sterimol/L: 16.9407

Surface and Volume Properties
Accessible surface: 568.77	Positive charged surface: 351.764	Negative charged surface: 213.183	Volume: 315.75
Hydrophobic surface: 428.332	Hydrophilic surface: 140.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03068195
PUBCHEM-ZINC03746064