MMsINC Database Search


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MMsINC code: MMs00928790

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20ClNO2/c1-14-3-8-19(13-15(14)2)23-18(10-12-21(24)25)9-11-20(23)16-4-6-17(22)7-5-16/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.093 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -5.94944	SlogP: 4.09701	Reactive groups: 0

Topological Properties
Globularity: 0.141522	Sterimol/B1: 2.00482	Sterimol/B2: 3.88933	Sterimol/B3: 3.94099
Sterimol/B4: 10.3081	Sterimol/L: 15.9272

Surface and Volume Properties
Accessible surface: 594.356	Positive charged surface: 299.864	Negative charged surface: 294.492	Volume: 345
Hydrophobic surface: 501.3	Hydrophilic surface: 93.056

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

MMs00928789
CHEMDIV-ZINC04140618