MMsINC Database Search


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MMsINC code: MMs00928800

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1cc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C21H20ClNO2/c1-14-3-6-16(7-4-14)20-11-9-17(10-12-21(24)25)23(20)18-8-5-15(2)19(22)13-18/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)=71.5542 kcal/mol

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

Topological Properties
Globularity: 0.095288	Sterimol/B1: 3.08649	Sterimol/B2: 3.85696	Sterimol/B3: 5.27331
Sterimol/B4: 6.95941	Sterimol/L: 15.8472

Surface and Volume Properties
Accessible surface: 603.246	Positive charged surface: 313.285	Negative charged surface: 289.96	Volume: 342.625
Hydrophobic surface: 508.427	Hydrophilic surface: 94.819

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

search links for this molecule:

Parent related molecule:

MMs00928799
CHEMDIV-ZINC04140644