MMsINC Database Search


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MMsINC code: MMs00042860

Type: Neutral
Formula: C₁₃H₉FO₂

SMILES:

Fc1ccccc1-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H9FO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)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)=48.6167 kcal/mol

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

Topological Properties
Globularity: 0.0371102	Sterimol/B1: 2.097	Sterimol/B2: 2.57507	Sterimol/B3: 3.19581
Sterimol/B4: 4.62969	Sterimol/L: 14.0433

Surface and Volume Properties
Accessible surface: 412.338	Positive charged surface: 204.2	Negative charged surface: 203.064	Volume: 200.625
Hydrophobic surface: 315.47	Hydrophilic surface: 96.868

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

MMs00042861
APOLLO-ZINC00111037