MMsINC Database Search


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MMsINC code: MMs01251616

Type: Neutral
Formula: C₉H₁₂FNO

SMILES:

Fc1cc(ccc1OC)C(N)C

InChI:

InChI=1/C9H12FNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2521 kcal/mol

Physical Properties
Molecular Weight: 169.199 g/mol	logS: -1.72237	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0941228	Sterimol/B1: 2.03362	Sterimol/B2: 3.00378	Sterimol/B3: 4.32303
Sterimol/B4: 4.85777	Sterimol/L: 12.0625

Surface and Volume Properties
Accessible surface: 368.55	Positive charged surface: 258.323	Negative charged surface: 110.227	Volume: 165.125
Hydrophobic surface: 282.228	Hydrophilic surface: 86.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs01251617
ENAMINE-ZINC02528613