MMsINC Database Search


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MMsINC code: MMs02875310

Type: Neutral
Formula: C₁₅H₁₁FO₃

SMILES:

Fc1cc(ccc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C15H11FO3/c16-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4812 kcal/mol

Physical Properties
Molecular Weight: 258.248 g/mol	logS: -4.46846	SlogP: 2.68887	Reactive groups: 0

Topological Properties
Globularity: 0.216496	Sterimol/B1: 3.49192	Sterimol/B2: 3.74791	Sterimol/B3: 4.15941
Sterimol/B4: 5.6	Sterimol/L: 11.8379

Surface and Volume Properties
Accessible surface: 454.316	Positive charged surface: 231.228	Negative charged surface: 221.697	Volume: 234.5
Hydrophobic surface: 332.687	Hydrophilic surface: 121.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02875311
PUBCHEM-ZINC02136225