MMsINC Database Search


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MMsINC code: MMs01427957

Type: Neutral
Formula: C₂₀H₂₀ClNO₆

SMILES:

Clc1ccc(NC(=O)COC(=O)CCC(=O)c2cc(OCC)c(O)cc2)cc1

InChI:

InChI=1/C20H20ClNO6/c1-2-27-18-11-13(3-8-17(18)24)16(23)9-10-20(26)28-12-19(25)22-15-6-4-14(21)5-7-15/h3-8,11,24H,2,9-10,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7103 kcal/mol

Physical Properties
Molecular Weight: 405.834 g/mol	logS: -4.60816	SlogP: 3.5891	Reactive groups: 1

Topological Properties
Globularity: 0.00816853	Sterimol/B1: 2.56284	Sterimol/B2: 2.62273	Sterimol/B3: 2.86578
Sterimol/B4: 7.60737	Sterimol/L: 23.6237

Surface and Volume Properties
Accessible surface: 708.125	Positive charged surface: 412.258	Negative charged surface: 295.868	Volume: 363.625
Hydrophobic surface: 516.056	Hydrophilic surface: 192.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.