MMsINC Database Search


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MMsINC code: MMs02543780

Type: Neutral
Formula: C₁₁H₁₁FO₃

SMILES:

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

InChI:

InChI=1/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5134 kcal/mol

Physical Properties
Molecular Weight: 210.204 g/mol	logS: -2.60207	SlogP: 1.9616	Reactive groups: 1

Topological Properties
Globularity: 0.0133231	Sterimol/B1: 2.37492	Sterimol/B2: 2.37611	Sterimol/B3: 3.39513
Sterimol/B4: 4.38563	Sterimol/L: 15.2637

Surface and Volume Properties
Accessible surface: 426.214	Positive charged surface: 248.852	Negative charged surface: 177.362	Volume: 194.125
Hydrophobic surface: 334.323	Hydrophilic surface: 91.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.