MMsINC Database Search


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MMsINC code: MMs02302210

Type: Neutral
Formula: C₁₁H₁₂FNO₂

SMILES:

Fc1ccc(cc1)C1NC(CC1)C(O)=O

InChI:

InChI=1/C11H12FNO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3006 kcal/mol

Physical Properties
Molecular Weight: 209.22 g/mol	logS: -1.96858	SlogP: 1.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0901119	Sterimol/B1: 2.54278	Sterimol/B2: 2.96078	Sterimol/B3: 3.67833
Sterimol/B4: 5.10966	Sterimol/L: 12.8649

Surface and Volume Properties
Accessible surface: 397.535	Positive charged surface: 228.475	Negative charged surface: 169.061	Volume: 193.375
Hydrophobic surface: 287.367	Hydrophilic surface: 110.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.