MMsINC Database Search


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MMsINC code: MMs00054855

Type: Neutral
Formula: C₁₃H₉FO₂

SMILES:

Fc1ccccc1-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7142 kcal/mol

Physical Properties
Molecular Weight: 216.211 g/mol	logS: -4.07564	SlogP: 3.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0508346	Sterimol/B1: 2.16688	Sterimol/B2: 2.79365	Sterimol/B3: 3.44772
Sterimol/B4: 5.83156	Sterimol/L: 13.2478

Surface and Volume Properties
Accessible surface: 410.879	Positive charged surface: 204.276	Negative charged surface: 201.53	Volume: 197.25
Hydrophobic surface: 314.046	Hydrophilic surface: 96.833

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

MMs00054856
APOLLO-ZINC02574076