MMsINC Database Search


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MMsINC code: MMs01526422

Type: Ionized
Formula: C₉H₁₃FNO+

SMILES:

Fc1cc(ccc1OC)C([NH3+])C

InChI:

InChI=1/C9H12FNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3423 kcal/mol

Physical Properties
Molecular Weight: 170.207 g/mol	logS: -1.69798	SlogP: 1.2327	Reactive groups: 0

Topological Properties
Globularity: 0.0945026	Sterimol/B1: 2.49555	Sterimol/B2: 3.81066	Sterimol/B3: 4.06843
Sterimol/B4: 4.23201	Sterimol/L: 12.3391

Surface and Volume Properties
Accessible surface: 378.189	Positive charged surface: 277.033	Negative charged surface: 101.156	Volume: 170.625
Hydrophobic surface: 287.82	Hydrophilic surface: 90.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01526421
ENAMINE-ZINC03705328