MMsINC Database Search


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MMsINC code: MMs00608442

Type: Neutral
Formula: C₁₂H₁₂FNO₃

SMILES:

Fc1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C12H12FNO3/c1-17-12(16)8-6-11(15)14(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4875 kcal/mol

Physical Properties
Molecular Weight: 237.23 g/mol	logS: -1.97137	SlogP: 1.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0274048	Sterimol/B1: 2.56733	Sterimol/B2: 3.52069	Sterimol/B3: 3.61509
Sterimol/B4: 4.81124	Sterimol/L: 15.1678

Surface and Volume Properties
Accessible surface: 438.009	Positive charged surface: 274.039	Negative charged surface: 163.97	Volume: 211.625
Hydrophobic surface: 362.696	Hydrophilic surface: 75.313

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.