MMsINC Database Search


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MMsINC code: MMs02361507

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₅

SMILES:

Clc1cc(OCC(=O)Nc2ccc(OCC(OC(C)(C)C)=O)cc2)ccc1Cl

InChI:

InChI=1/C20H21Cl2NO5/c1-20(2,3)28-19(25)12-27-14-6-4-13(5-7-14)23-18(24)11-26-15-8-9-16(21)17(22)10-15/h4-10H,11-12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.882 kcal/mol

Physical Properties
Molecular Weight: 426.296 g/mol	logS: -6.34045	SlogP: 4.7314	Reactive groups: 1

Topological Properties
Globularity: 0.0151576	Sterimol/B1: 2.06952	Sterimol/B2: 3.73395	Sterimol/B3: 4.82351
Sterimol/B4: 4.83355	Sterimol/L: 24.6516

Surface and Volume Properties
Accessible surface: 710.389	Positive charged surface: 377.877	Negative charged surface: 332.512	Volume: 378.25
Hydrophobic surface: 572.593	Hydrophilic surface: 137.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.