MMsINC Database Search


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MMsINC code: MMs01311652

Type: Neutral
Formula: C₂₂H₂₆ClNO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2c(cccc2C)C(C)C)=O)(C)C)cc1

InChI:

InChI=1/C22H26ClNO4/c1-14(2)18-8-6-7-15(3)20(18)24-19(25)13-27-21(26)22(4,5)28-17-11-9-16(23)10-12-17/h6-12,14H,13H2,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.869 kcal/mol

Physical Properties
Molecular Weight: 403.906 g/mol	logS: -6.57995	SlogP: 5.11112	Reactive groups: 0

Topological Properties
Globularity: 0.114336	Sterimol/B1: 2.56309	Sterimol/B2: 5.11861	Sterimol/B3: 6.02992
Sterimol/B4: 7.44136	Sterimol/L: 17.6771

Surface and Volume Properties
Accessible surface: 692.071	Positive charged surface: 393.554	Negative charged surface: 298.517	Volume: 383.625
Hydrophobic surface: 565.699	Hydrophilic surface: 126.372

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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Ions/Tautomers related molecules: no related molecules available.