MMsINC Database Search


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MMsINC code: MMs00051115

Type: Neutral
Formula: C₁₃H₁₀FNO₂

SMILES:

Fc1cc(Nc2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C13H10FNO2/c14-10-4-2-6-12(8-10)15-11-5-1-3-9(7-11)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)=55.9849 kcal/mol

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

Topological Properties
Globularity: 0.0726288	Sterimol/B1: 2.89953	Sterimol/B2: 2.92324	Sterimol/B3: 3.38047
Sterimol/B4: 6.21878	Sterimol/L: 12.1616

Surface and Volume Properties
Accessible surface: 425.962	Positive charged surface: 223.998	Negative charged surface: 201.963	Volume: 210.875
Hydrophobic surface: 312.247	Hydrophilic surface: 113.715

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

MMs00051116
APOLLO-ZINC02243139