MMsINC Database Search


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MMsINC code: MMs00001952

Type: Neutral
Formula: C₁₁H₁₂FNO₂

SMILES:

Fc1cc(ccc1)C1NCCC1C(O)=O

InChI:

InChI=1/C11H12FNO2/c12-8-3-1-2-7(6-8)10-9(11(14)15)4-5-13-10/h1-3,6,9-10,13H,4-5H2,(H,14,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0328 kcal/mol

Physical Properties
Molecular Weight: 209.22 g/mol	logS: -1.52329	SlogP: 1.6564	Reactive groups: 0

Topological Properties
Globularity: 0.165052	Sterimol/B1: 2.5171	Sterimol/B2: 3.62284	Sterimol/B3: 3.65444
Sterimol/B4: 5.03187	Sterimol/L: 11.1801

Surface and Volume Properties
Accessible surface: 399.137	Positive charged surface: 247.873	Negative charged surface: 151.264	Volume: 191.875
Hydrophobic surface: 291.987	Hydrophilic surface: 107.15

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.