MMsINC Database Search


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MMsINC code: MMs00837233

Type: Neutral
Formula: C₁₁H₁₂FNO₃

SMILES:

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

InChI:

InChI=1/C11H12FNO3/c1-7(11(15)16-2)13-10(14)8-3-5-9(12)6-4-8/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2781 kcal/mol

Physical Properties
Molecular Weight: 225.219 g/mol	logS: -2.56137	SlogP: 1.117	Reactive groups: 0

Topological Properties
Globularity: 0.0503339	Sterimol/B1: 2.27433	Sterimol/B2: 2.37991	Sterimol/B3: 3.95311
Sterimol/B4: 5.69687	Sterimol/L: 14.7628

Surface and Volume Properties
Accessible surface: 434.808	Positive charged surface: 262.744	Negative charged surface: 172.065	Volume: 204.5
Hydrophobic surface: 342.414	Hydrophilic surface: 92.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.