MMsINC Database Search


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MMsINC code: MMs00023021

Type: Neutral
Formula: C₁₃H₁₀FNO₂

SMILES:

Fc1cc(Nc2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C13H10FNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6326 kcal/mol

Physical Properties
Molecular Weight: 231.226 g/mol	logS: -3.26958	SlogP: 3.2675	Reactive groups: 0

Topological Properties
Globularity: 0.198189	Sterimol/B1: 3.61883	Sterimol/B2: 3.93695	Sterimol/B3: 4.23538
Sterimol/B4: 5.72991	Sterimol/L: 12.1901

Surface and Volume Properties
Accessible surface: 421.005	Positive charged surface: 230.873	Negative charged surface: 190.132	Volume: 210.75
Hydrophobic surface: 325.642	Hydrophilic surface: 95.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00023022
ALFAAESAR-ZINC02383054