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ENAMINE-ZINC02533929

MMsINC code: MMs01251665

Type: Neutral
Formula: C₈H₁₁FN+

SMILES:

Fc1cc(ccc1)C[NH2+]C

InChI:

InChI=1/C8H10FN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4803 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.181 g/mol	logS: -1.39597	SlogP: 0.7853	Reactive groups: 0

Topological Properties
Globularity: 0.0736944	Sterimol/B1: 2.46027	Sterimol/B2: 3.07285	Sterimol/B3: 3.69156
Sterimol/B4: 3.79264	Sterimol/L: 11.0075

Surface and Volume Properties
Accessible surface: 340.248	Positive charged surface: 237.955	Negative charged surface: 102.293	Volume: 146.25
Hydrophobic surface: 278.434	Hydrophilic surface: 61.814

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

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

MMs01251666
ENAMINE-ZINC02533929