MMsINC Database Search


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MMsINC code: MMs00928804

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1cc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C21H20ClNO2/c1-14-3-6-16(7-4-14)19-11-9-18(10-12-21(24)25)23(19)20-13-17(22)8-5-15(20)2/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)=73.2439 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -5.63599	SlogP: 4.09701	Reactive groups: 0

Topological Properties
Globularity: 0.130286	Sterimol/B1: 3.46607	Sterimol/B2: 5.11185	Sterimol/B3: 5.59529
Sterimol/B4: 6.15565	Sterimol/L: 16.176

Surface and Volume Properties
Accessible surface: 594.106	Positive charged surface: 299.567	Negative charged surface: 294.539	Volume: 344.375
Hydrophobic surface: 500.95	Hydrophilic surface: 93.156

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:

MMs00928803
CHEMDIV-ZINC04140646