MMsINC Database Search


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MMsINC code: MMs01312386

Type: Neutral
Formula: C₂₂H₂₆ClNO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2c(cccc2CC)CC)=O)(C)C)cc1

InChI:

InChI=1/C22H26ClNO4/c1-5-15-8-7-9-16(6-2)20(15)24-19(25)14-27-21(26)22(3,4)28-18-12-10-17(23)11-13-18/h7-13H,5-6,14H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.19 kcal/mol

Physical Properties
Molecular Weight: 403.906 g/mol	logS: -6.57995	SlogP: 4.80404	Reactive groups: 0

Topological Properties
Globularity: 0.0539794	Sterimol/B1: 2.34079	Sterimol/B2: 2.69525	Sterimol/B3: 4.409
Sterimol/B4: 8.87143	Sterimol/L: 17.9786

Surface and Volume Properties
Accessible surface: 686.26	Positive charged surface: 397.221	Negative charged surface: 289.039	Volume: 384.125
Hydrophobic surface: 570.338	Hydrophilic surface: 115.922

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.