MMsINC Database Search


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MMsINC code: MMs01687303

Type: Ionized
Formula: C₂₀H₂₁ClNO₂+

SMILES:

Clc1ccccc1C[NH+](CC1=CC(Oc2c1cc(C)c(c2)C)=O)C

InChI:

InChI=1/C20H20ClNO2/c1-13-8-17-16(10-20(23)24-19(17)9-14(13)2)12-22(3)11-15-6-4-5-7-18(15)21/h4-10H,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5023 kcal/mol

Physical Properties
Molecular Weight: 342.846 g/mol	logS: -6.10412	SlogP: 3.24054	Reactive groups: 0

Topological Properties
Globularity: 0.0849586	Sterimol/B1: 2.17597	Sterimol/B2: 2.57353	Sterimol/B3: 4.06719
Sterimol/B4: 9.23654	Sterimol/L: 15.4097

Surface and Volume Properties
Accessible surface: 565.571	Positive charged surface: 341.205	Negative charged surface: 224.366	Volume: 337.5
Hydrophobic surface: 469.643	Hydrophilic surface: 95.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01687302
ENAMINE-ZINC06625476