MMsINC Database Search


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MMsINC code: MMs00928792

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0131 kcal/mol

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

Topological Properties
Globularity: 0.226134	Sterimol/B1: 2.37662	Sterimol/B2: 2.39215	Sterimol/B3: 6.2196
Sterimol/B4: 8.92042	Sterimol/L: 15.6882

Surface and Volume Properties
Accessible surface: 600.621	Positive charged surface: 309.032	Negative charged surface: 291.589	Volume: 342.625
Hydrophobic surface: 502.044	Hydrophilic surface: 98.577

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:

MMs00928791
CHEMDIV-ZINC04140619