MMsINC Database Search


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MMsINC code: MMs00398710

Type: Neutral
Formula: C₂₁H₁₆FNO₃

SMILES:

Fc1ccccc1CNC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C21H16FNO3/c22-19-12-6-1-7-14(19)13-23-20(24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6166 kcal/mol

Physical Properties
Molecular Weight: 349.361 g/mol	logS: -5.98967	SlogP: 4.3873	Reactive groups: 0

Topological Properties
Globularity: 0.142997	Sterimol/B1: 2.59594	Sterimol/B2: 4.61533	Sterimol/B3: 6.31432
Sterimol/B4: 6.46127	Sterimol/L: 15.2062

Surface and Volume Properties
Accessible surface: 584.862	Positive charged surface: 323.027	Negative charged surface: 260.72	Volume: 323.5
Hydrophobic surface: 496.78	Hydrophilic surface: 88.082

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

MMs00398711
ASINEX-ZINC04898518