MMsINC Database Search


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MMsINC code: MMs01399133

Type: Neutral
Formula: C₂₁H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(=O)CCCOC(=O)c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.015 kcal/mol

Physical Properties
Molecular Weight: 351.377 g/mol	logS: -5.14646	SlogP: 4.50222	Reactive groups: 0

Topological Properties
Globularity: 0.0057014	Sterimol/B1: 1.969	Sterimol/B2: 2.4253	Sterimol/B3: 2.50685
Sterimol/B4: 8.90477	Sterimol/L: 20.1942

Surface and Volume Properties
Accessible surface: 626.838	Positive charged surface: 360.96	Negative charged surface: 260.835	Volume: 330.875
Hydrophobic surface: 550.169	Hydrophilic surface: 76.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.