MMsINC Database Search


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MMsINC code: MMs02543381

Type: Neutral
Formula: C₁₁H₁₁FO₃

SMILES:

Fc1cc(ccc1C)C(=O)C(OCC)=O

InChI:

InChI=1/C11H11FO3/c1-3-15-11(14)10(13)8-5-4-7(2)9(12)6-8/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1128 kcal/mol

Physical Properties
Molecular Weight: 210.204 g/mol	logS: -2.88062	SlogP: 1.87992	Reactive groups: 0

Topological Properties
Globularity: 0.014074	Sterimol/B1: 2.43794	Sterimol/B2: 2.51247	Sterimol/B3: 3.9759
Sterimol/B4: 4.0785	Sterimol/L: 14.6343

Surface and Volume Properties
Accessible surface: 424.285	Positive charged surface: 247.428	Negative charged surface: 176.857	Volume: 192.25
Hydrophobic surface: 325.411	Hydrophilic surface: 98.874

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.