MMsINC Database Search


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MMsINC code: MMs00371852

Type: Ionized
Formula: C₁₅H₂₁FNO₂+

SMILES:

Fc1cc(ccc1)C(OC(C[NH+]1CCCCC1)C)=O

InChI:

InChI=1/C15H20FNO2/c1-12(11-17-8-3-2-4-9-17)19-15(18)13-6-5-7-14(16)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.327 kcal/mol

Physical Properties
Molecular Weight: 266.336 g/mol	logS: -3.01645	SlogP: 1.4398	Reactive groups: 0

Topological Properties
Globularity: 0.175102	Sterimol/B1: 2.26425	Sterimol/B2: 3.47818	Sterimol/B3: 4.49191
Sterimol/B4: 7.90939	Sterimol/L: 13.3802

Surface and Volume Properties
Accessible surface: 509.804	Positive charged surface: 344.638	Negative charged surface: 165.165	Volume: 268.375
Hydrophobic surface: 450.999	Hydrophilic surface: 58.805

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:

MMs00371851
ASINEX-ZINC04804208