MMsINC Database Search


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MMsINC code: MMs00055655

Type: Neutral
Formula: C₁₃H₉FO₂

SMILES:

Fc1ccc(cc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C13H9FO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)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)=61.3344 kcal/mol

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

Topological Properties
Globularity: 0.0913798	Sterimol/B1: 2.43603	Sterimol/B2: 2.7305	Sterimol/B3: 3.32085
Sterimol/B4: 7.00249	Sterimol/L: 12.4135

Surface and Volume Properties
Accessible surface: 402.249	Positive charged surface: 211.139	Negative charged surface: 188.315	Volume: 198.125
Hydrophobic surface: 325.29	Hydrophilic surface: 76.959

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

MMs00055656
APOLLO-ZINC02585759