MMsINC Database Search


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MMsINC code: MMs01983772

Type: Ionized
Formula: C₂₀H₂₁ClNO₃+

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)c(C[NH+](CC)CC)c(O)cc2

InChI:

InChI=1/C20H20ClNO3/c1-3-22(4-2)12-17-18(23)10-7-14-11-16(20(24)25-19(14)17)13-5-8-15(21)9-6-13/h5-11,23H,3-4,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6921 kcal/mol

Physical Properties
Molecular Weight: 358.845 g/mol	logS: -5.42231	SlogP: 3.1963	Reactive groups: 0

Topological Properties
Globularity: 0.139853	Sterimol/B1: 2.33228	Sterimol/B2: 2.34985	Sterimol/B3: 6.56395
Sterimol/B4: 9.00352	Sterimol/L: 16.0355

Surface and Volume Properties
Accessible surface: 597.058	Positive charged surface: 344.668	Negative charged surface: 252.39	Volume: 342.875
Hydrophobic surface: 471.364	Hydrophilic surface: 125.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01983771
IFLAB-ZINC01237115