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APOLLO-ZINC02525271

MMsINC code: MMs00052662

Type: Neutral
Formula: C₈H₁₁FN+

SMILES:

Fc1cc(ccc1)C([NH3+])C

InChI:

InChI=1/C8H10FN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4667 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.181 g/mol	logS: -1.6476	SlogP: 1.2241	Reactive groups: 0

Topological Properties
Globularity: 0.175611	Sterimol/B1: 2.50188	Sterimol/B2: 3.39522	Sterimol/B3: 4.18089
Sterimol/B4: 4.32682	Sterimol/L: 10.1464

Surface and Volume Properties
Accessible surface: 333.516	Positive charged surface: 215.196	Negative charged surface: 118.319	Volume: 144.75
Hydrophobic surface: 250.447	Hydrophilic surface: 83.069

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

MMs00052663
APOLLO-ZINC02525271