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MMsINC code: MMs00571685

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1cc(N2C(Nc3c(cccc3)C2=O)(C(O)=O)c2ccccc2)ccc1C

InChI:

InChI=1/C22H17ClN2O3/c1-14-11-12-16(13-18(14)23)25-20(26)17-9-5-6-10-19(17)24-22(25,21(27)28)15-7-3-2-4-8-15/h2-13,24H,1H3,(H,27,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.111 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -5.90864	SlogP: 4.96982	Reactive groups: 0

Topological Properties
Globularity: 0.21025	Sterimol/B1: 4.02219	Sterimol/B2: 4.12543	Sterimol/B3: 5.09752
Sterimol/B4: 6.82629	Sterimol/L: 15.0512

Surface and Volume Properties
Accessible surface: 587.38	Positive charged surface: 306.077	Negative charged surface: 281.303	Volume: 350.5
Hydrophobic surface: 485.786	Hydrophilic surface: 101.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00571686
CHEMBLOCK-ZINC04708858