MMsINC Database Search


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MMsINC code: MMs00051113

Type: Neutral
Formula: C₁₃H₁₀FNO₂

SMILES:

Fc1ccccc1Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H10FNO2/c14-11-6-1-2-7-12(11)15-10-5-3-4-9(8-10)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)=70.7772 kcal/mol

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

Topological Properties
Globularity: 0.0556274	Sterimol/B1: 2.097	Sterimol/B2: 2.84308	Sterimol/B3: 3.62434
Sterimol/B4: 6.09674	Sterimol/L: 12.5535

Surface and Volume Properties
Accessible surface: 425.824	Positive charged surface: 227.369	Negative charged surface: 198.455	Volume: 209.625
Hydrophobic surface: 313.096	Hydrophilic surface: 112.728

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

MMs00051114
APOLLO-ZINC02243138