MMsINC Database Search


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MMsINC code: MMs00333884

Type: Neutral
Formula: C₁₆H₁₂FNO₂

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)C(O)=O

InChI:

InChI=1/C16H12FNO2/c17-14-7-3-1-5-11(14)9-18-10-13(16(19)20)12-6-2-4-8-15(12)18/h1-8,10H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2426 kcal/mol

Physical Properties
Molecular Weight: 269.275 g/mol	logS: -3.60107	SlogP: 3.7933	Reactive groups: 0

Topological Properties
Globularity: 0.131002	Sterimol/B1: 2.76584	Sterimol/B2: 4.4439	Sterimol/B3: 4.46357
Sterimol/B4: 6.44971	Sterimol/L: 12.3018

Surface and Volume Properties
Accessible surface: 471.698	Positive charged surface: 244.73	Negative charged surface: 222.137	Volume: 251.25
Hydrophobic surface: 354.478	Hydrophilic surface: 117.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00333885
ASINEX-ZINC04412587