MMsINC Database Search


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MMsINC code: MMs00703526

Type: Ionized
Formula: C₁₇H₂₀ClFNO₂+

SMILES:

Clc1cccc(F)c1C[NH2+]CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H19ClFNO2/c1-21-16-7-6-12(10-17(16)22-2)8-9-20-11-13-14(18)4-3-5-15(13)19/h3-7,10,20H,8-9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5379 kcal/mol

Physical Properties
Molecular Weight: 324.803 g/mol	logS: -4.06039	SlogP: 3.06877	Reactive groups: 0

Topological Properties
Globularity: 0.0296372	Sterimol/B1: 2.26232	Sterimol/B2: 2.78483	Sterimol/B3: 3.69138
Sterimol/B4: 7.14539	Sterimol/L: 18.5754

Surface and Volume Properties
Accessible surface: 599.632	Positive charged surface: 398.845	Negative charged surface: 200.787	Volume: 307.25
Hydrophobic surface: 558.953	Hydrophilic surface: 40.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00703525
CHEMBRIDGE-ZINC02178119