MMsINC Database Search


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MMsINC code: MMs02161227

Type: Neutral
Formula: C₂₁H₁₆FNO₃

SMILES:

Fc1ccccc1Nc1ccccc1C(OCC(=O)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.284 kcal/mol

Physical Properties
Molecular Weight: 349.361 g/mol	logS: -5.78116	SlogP: 4.609	Reactive groups: 0

Topological Properties
Globularity: 0.0628437	Sterimol/B1: 3.71565	Sterimol/B2: 4.41597	Sterimol/B3: 5.25732
Sterimol/B4: 7.03444	Sterimol/L: 15.8259

Surface and Volume Properties
Accessible surface: 602.217	Positive charged surface: 327.558	Negative charged surface: 274.659	Volume: 327.375
Hydrophobic surface: 530.406	Hydrophilic surface: 71.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.