MMsINC Database Search


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MMsINC code: MMs00055432

Type: Neutral
Formula: C₁₃H₉FO₂

SMILES:

Fc1cc(ccc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C13H9FO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(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)=59.8623 kcal/mol

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

Topological Properties
Globularity: 0.0953629	Sterimol/B1: 2.43788	Sterimol/B2: 2.72305	Sterimol/B3: 3.46286
Sterimol/B4: 7.00521	Sterimol/L: 12.1266

Surface and Volume Properties
Accessible surface: 402.543	Positive charged surface: 211.973	Negative charged surface: 187.776	Volume: 196.75
Hydrophobic surface: 325.585	Hydrophilic surface: 76.958

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

MMs00055433
APOLLO-ZINC02581025