MMsINC Database Search


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MMsINC code: MMs01327650

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)C)ccc1

InChI:

InChI=1/C20H17ClN2O5/c1-11(23-18(25)15-8-3-4-9-16(15)19(23)26)20(27)28-12(2)17(24)22-14-7-5-6-13(21)10-14/h3-12H,1-2H3,(H,22,24)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9544 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.72804	SlogP: 2.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0756408	Sterimol/B1: 1.969	Sterimol/B2: 3.67796	Sterimol/B3: 5.07233
Sterimol/B4: 7.76545	Sterimol/L: 19.6539

Surface and Volume Properties
Accessible surface: 656.732	Positive charged surface: 328.271	Negative charged surface: 328.462	Volume: 352.125
Hydrophobic surface: 495.226	Hydrophilic surface: 161.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.