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MMsINC code: MMs01344295

Type: Tautomer
Formula: C₂₄H₁₇ClN₂O₃

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C24H17ClN2O3/c1-15(28)16-7-6-8-17(13-16)26-14-20-18-9-2-3-10-19(18)23(29)27(24(20)30)22-12-5-4-11-21(22)25/h2-14,26H,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.165 kcal/mol

Physical Properties
Molecular Weight: 416.864 g/mol	logS: -6.67811	SlogP: 5.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0405094	Sterimol/B1: 3.5229	Sterimol/B2: 4.27211	Sterimol/B3: 5.06997
Sterimol/B4: 7.48169	Sterimol/L: 19.1606

Surface and Volume Properties
Accessible surface: 661.045	Positive charged surface: 304.904	Negative charged surface: 356.142	Volume: 378.875
Hydrophobic surface: 562.223	Hydrophilic surface: 98.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01344294
ENAMINE-ZINC03273949