MMsINC Database Search


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MMsINC code: MMs02164414

Type: Tautomer
Formula: C₁₂H₁₃FO₃

SMILES:

Fc1ccc(cc1)C(=O)CC(=O)CCCO

InChI:

InChI=1/C12H13FO3/c13-10-5-3-9(4-6-10)12(16)8-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1651 kcal/mol

Physical Properties
Molecular Weight: 224.231 g/mol	logS: -2.07919	SlogP: 1.7401	Reactive groups: 1

Topological Properties
Globularity: 0.0144414	Sterimol/B1: 2.37371	Sterimol/B2: 2.37674	Sterimol/B3: 2.53441
Sterimol/B4: 5.236	Sterimol/L: 16.3479

Surface and Volume Properties
Accessible surface: 445.757	Positive charged surface: 275.833	Negative charged surface: 169.923	Volume: 209.375
Hydrophobic surface: 337.33	Hydrophilic surface: 108.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02164413
MAYBRIDGE-ZINC04301770