MMsINC Database Search


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MMsINC code: MMs01214051

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CCOCC1

InChI:

InChI=1/C20H25ClN2O4/c21-16-6-4-15(5-7-16)18(24)23-17(19(25)22-10-12-26-13-11-22)14-27-20(23)8-2-1-3-9-20/h4-7,17H,1-3,8-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=309.028 kcal/mol

Physical Properties
Molecular Weight: 392.883 g/mol	logS: -4.33595	SlogP: 2.7002	Reactive groups: 0

Topological Properties
Globularity: 0.129983	Sterimol/B1: 3.27549	Sterimol/B2: 3.54595	Sterimol/B3: 3.84249
Sterimol/B4: 7.98786	Sterimol/L: 13.8525

Surface and Volume Properties
Accessible surface: 552.19	Positive charged surface: 369.822	Negative charged surface: 182.368	Volume: 351.875
Hydrophobic surface: 514.07	Hydrophilic surface: 38.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.