MMsINC Database Search


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MMsINC code: MMs03470056

Type: Tautomer
Formula: C₁₇H₁₃FO₄

SMILES:

Fc1ccccc1Cc1cc(ccc1)C(=O)CC(=O)C(O)=O

InChI:

InChI=1/C17H13FO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.933 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -3.99681	SlogP: 2.64297	Reactive groups: 0

Topological Properties
Globularity: 0.0679693	Sterimol/B1: 2.23701	Sterimol/B2: 4.5044	Sterimol/B3: 4.99576
Sterimol/B4: 5.34719	Sterimol/L: 16.4061

Surface and Volume Properties
Accessible surface: 526.478	Positive charged surface: 278.64	Negative charged surface: 247.838	Volume: 271.875
Hydrophobic surface: 357.224	Hydrophilic surface: 169.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03470055
PUBCHEM-ZINC05974371