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MMsINC code: MMs01208314

Type: Neutral
Formula: C₂₁H₂₂ClNO₂

SMILES:

Clc1cc2c([nH]cc2C(CC(O)=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C21H22ClNO2/c1-21(2,3)14-6-4-13(5-7-14)16(11-20(24)25)18-12-23-19-9-8-15(22)10-17(18)19/h4-10,12,16,23H,11H2,1-3H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.627 kcal/mol

Physical Properties
Molecular Weight: 355.865 g/mol	logS: -5.9839	SlogP: 5.7254	Reactive groups: 0

Topological Properties
Globularity: 0.146347	Sterimol/B1: 2.72984	Sterimol/B2: 4.50403	Sterimol/B3: 4.86171
Sterimol/B4: 7.95379	Sterimol/L: 15.2665

Surface and Volume Properties
Accessible surface: 609.802	Positive charged surface: 334.878	Negative charged surface: 272.392	Volume: 346
Hydrophobic surface: 436.151	Hydrophilic surface: 173.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01208315
COMGENEX-ZINC06776105