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MMsINC code: MMs03068439

Type: Neutral
Formula: C₁₈H₁₆FNO₃

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H16FNO3/c1-2-23-13-6-7-16-14(9-13)15(10-17(21)22)18(20-16)11-4-3-5-12(19)8-11/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5944 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -4.7734	SlogP: 3.99977	Reactive groups: 0

Topological Properties
Globularity: 0.0500841	Sterimol/B1: 3.42444	Sterimol/B2: 3.82289	Sterimol/B3: 4.98732
Sterimol/B4: 5.2633	Sterimol/L: 17.3809

Surface and Volume Properties
Accessible surface: 554.111	Positive charged surface: 318.112	Negative charged surface: 232.45	Volume: 290.5
Hydrophobic surface: 414.543	Hydrophilic surface: 139.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03068440
PUBCHEM-ZINC03746386