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MMsINC code: MMs01208317

Type: Ionized
Formula: C₂₁H₂₁ClNO₂-

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)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0568 kcal/mol

Physical Properties
Molecular Weight: 354.857 g/mol	logS: -6.24435	SlogP: 4.3907	Reactive groups: 0

Topological Properties
Globularity: 0.18158	Sterimol/B1: 4.21059	Sterimol/B2: 4.51853	Sterimol/B3: 5.85431
Sterimol/B4: 6.67178	Sterimol/L: 14.0651

Surface and Volume Properties
Accessible surface: 606.175	Positive charged surface: 317.056	Negative charged surface: 285.512	Volume: 348.75
Hydrophobic surface: 436.632	Hydrophilic surface: 169.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs01208316
COMGENEX-ZINC06776106