MMsINC Database Search


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MMsINC code: MMs02307547

Type: Neutral
Formula: C₁₁H₁₁F₂NO₂

SMILES:

Fc1cc(F)ccc1C1NC(CC1)C(O)=O

InChI:

InChI=1/C11H11F2NO2/c12-6-1-2-7(8(13)5-6)9-3-4-10(14-9)11(15)16/h1-2,5,9-10,14H,3-4H2,(H,15,16)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9804 kcal/mol

Physical Properties
Molecular Weight: 227.21 g/mol	logS: -2.26356	SlogP: 1.938	Reactive groups: 0

Topological Properties
Globularity: 0.0790415	Sterimol/B1: 2.52712	Sterimol/B2: 2.84203	Sterimol/B3: 3.33827
Sterimol/B4: 5.69825	Sterimol/L: 12.8728

Surface and Volume Properties
Accessible surface: 400.429	Positive charged surface: 215.366	Negative charged surface: 185.063	Volume: 195
Hydrophobic surface: 293.2	Hydrophilic surface: 107.229

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.