MMsINC Database Search


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MMsINC code: MMs02355102

Type: Neutral
Formula: C₁₂H₁₅FO₃

SMILES:

Fc1ccc(OCC(OCCCC)=O)cc1

InChI:

InChI=1/C12H15FO3/c1-2-3-8-15-12(14)9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4412 kcal/mol

Physical Properties
Molecular Weight: 226.247 g/mol	logS: -3.18261	SlogP: 2.5478	Reactive groups: 1

Topological Properties
Globularity: 0.0129368	Sterimol/B1: 2.37542	Sterimol/B2: 2.37628	Sterimol/B3: 3.39626
Sterimol/B4: 4.4287	Sterimol/L: 17.4942

Surface and Volume Properties
Accessible surface: 483.719	Positive charged surface: 305.633	Negative charged surface: 178.086	Volume: 217.625
Hydrophobic surface: 408.35	Hydrophilic surface: 75.369

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.