MMsINC Database Search


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MMsINC code: MMs02550405

Type: Neutral
Formula: C₁₂H₁₃FO₃

SMILES:

Fc1ccccc1CC(C(=O)C)C(OC)=O

InChI:

InChI=1/C12H13FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-6,10H,7H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0352 kcal/mol

Physical Properties
Molecular Weight: 224.231 g/mol	logS: -2.21825	SlogP: 1.74637	Reactive groups: 0

Topological Properties
Globularity: 0.156752	Sterimol/B1: 2.28571	Sterimol/B2: 3.14129	Sterimol/B3: 3.59844
Sterimol/B4: 7.41604	Sterimol/L: 11.8134

Surface and Volume Properties
Accessible surface: 432.176	Positive charged surface: 266.197	Negative charged surface: 165.979	Volume: 211
Hydrophobic surface: 381.765	Hydrophilic surface: 50.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.