MMsINC Database Search


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MMsINC code: MMs01725901

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₅

SMILES:

Clc1ccccc1C1C(C(OC)=O)C(=NC(COCCN)=C1C(OCC)=O)C

InChI:

InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-17H,4,9-11,22H2,1-3H3/t16-,17+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7344 kcal/mol

Physical Properties
Molecular Weight: 408.882 g/mol	logS: -3.92607	SlogP: 2.4798	Reactive groups: 0

Topological Properties
Globularity: 0.555079	Sterimol/B1: 2.21998	Sterimol/B2: 4.1006	Sterimol/B3: 7.2702
Sterimol/B4: 11.4599	Sterimol/L: 13.853

Surface and Volume Properties
Accessible surface: 696.287	Positive charged surface: 488.04	Negative charged surface: 208.247	Volume: 379.125
Hydrophobic surface: 555.383	Hydrophilic surface: 140.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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