MMsINC Database Search


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MMsINC code: MMs02256830

Type: Neutral
Formula: C₉H₁₃FN+

SMILES:

Fc1ccc(cc1)CC([NH3+])C

InChI:

InChI=1/C9H12FN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2271 kcal/mol

Physical Properties
Molecular Weight: 154.208 g/mol	logS: -1.70907	SlogP: 0.99857	Reactive groups: 0

Topological Properties
Globularity: 0.139948	Sterimol/B1: 2.94794	Sterimol/B2: 3.37733	Sterimol/B3: 3.54559
Sterimol/B4: 3.82888	Sterimol/L: 11.4867

Surface and Volume Properties
Accessible surface: 357.556	Positive charged surface: 234.922	Negative charged surface: 122.635	Volume: 162.875
Hydrophobic surface: 281.876	Hydrophilic surface: 75.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs02256831
NCID-ZINC01604331