MMsINC Database Search


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MMsINC code: MMs00613241

Type: Neutral
Formula: C₁₄H₁₀FNO₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10FNO3/c15-11-3-1-2-10(8-11)13(17)16-12-6-4-9(5-7-12)14(18)19/h1-8H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6185 kcal/mol

Physical Properties
Molecular Weight: 259.236 g/mol	logS: -3.61925	SlogP: 2.7762	Reactive groups: 0

Topological Properties
Globularity: 0.0133628	Sterimol/B1: 2.19828	Sterimol/B2: 2.65431	Sterimol/B3: 2.89604
Sterimol/B4: 4.96557	Sterimol/L: 16.2566

Surface and Volume Properties
Accessible surface: 459.858	Positive charged surface: 231.463	Negative charged surface: 228.395	Volume: 228.5
Hydrophobic surface: 327.59	Hydrophilic surface: 132.268

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

MMs00613242
CHEMBRIDGE-ZINC00432969