MMsINC Database Search


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MMsINC code: MMs02550406

Type: Neutral
Formula: C₁₂H₁₃FO₃

SMILES:

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

InChI:

InChI=1/C12H13FO3/c1-8(14)11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0836 kcal/mol

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

Topological Properties
Globularity: 0.109664	Sterimol/B1: 2.52703	Sterimol/B2: 2.53159	Sterimol/B3: 4.22472
Sterimol/B4: 5.80657	Sterimol/L: 13.7338

Surface and Volume Properties
Accessible surface: 426.201	Positive charged surface: 257.142	Negative charged surface: 169.059	Volume: 208.75
Hydrophobic surface: 362.195	Hydrophilic surface: 64.006

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.