MMsINC Database Search


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MMsINC code: MMs01465482

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1ccc(NC(=O)C(OC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)C)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-11(23-18(25)15-5-3-4-6-16(15)19(23)26)20(27)28-12(2)17(24)22-14-9-7-13(21)8-10-14/h3-12H,1-2H3,(H,22,24)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.55 kcal/mol

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

Topological Properties
Globularity: 0.0547162	Sterimol/B1: 2.07218	Sterimol/B2: 4.30032	Sterimol/B3: 4.41407
Sterimol/B4: 6.09732	Sterimol/L: 20.9555

Surface and Volume Properties
Accessible surface: 650.961	Positive charged surface: 327.156	Negative charged surface: 323.805	Volume: 352.75
Hydrophobic surface: 488.627	Hydrophilic surface: 162.334

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.