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MMsINC code: MMs02893648

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1ccc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)C(CC)C)c1C

InChI:

InChI=1/C21H20ClNO2/c1-4-12(2)14-5-7-15(8-6-14)19-11-17(21(24)25)16-9-10-18(22)13(3)20(16)23-19/h5-12H,4H2,1-3H3,(H,24,25)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5729 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -7.51279	SlogP: 4.74062	Reactive groups: 0

Topological Properties
Globularity: 0.0365884	Sterimol/B1: 2.2619	Sterimol/B2: 4.53464	Sterimol/B3: 5.16965
Sterimol/B4: 5.97289	Sterimol/L: 17.5447

Surface and Volume Properties
Accessible surface: 614.329	Positive charged surface: 309.912	Negative charged surface: 293.722	Volume: 340
Hydrophobic surface: 475.712	Hydrophilic surface: 138.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02893647
PUBCHEM-ZINC02526063