MMsINC Database Search


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MMsINC code: MMs00863238

Type: Neutral
Formula: C₂₁H₁₈FNO₃

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H18FNO3/c1-14(24)15-4-8-18(9-5-15)23-19(11-13-21(25)26)10-12-20(23)16-2-6-17(22)7-3-16/h2-10,12H,11,13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7875 kcal/mol

Physical Properties
Molecular Weight: 351.377 g/mol	logS: -4.61411	SlogP: 4.50317	Reactive groups: 0

Topological Properties
Globularity: 0.121431	Sterimol/B1: 2.50167	Sterimol/B2: 3.10416	Sterimol/B3: 4.35706
Sterimol/B4: 10.9065	Sterimol/L: 15.2439

Surface and Volume Properties
Accessible surface: 589.905	Positive charged surface: 321.75	Negative charged surface: 268.155	Volume: 329.125
Hydrophobic surface: 445.053	Hydrophilic surface: 144.852

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00863239
CHEMDIV-ZINC01144849