MMsINC Database Search


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MMsINC code: MMs01327648

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0671 kcal/mol

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

Topological Properties
Globularity: 0.0548503	Sterimol/B1: 2.06779	Sterimol/B2: 4.27023	Sterimol/B3: 4.40402
Sterimol/B4: 6.10533	Sterimol/L: 20.638

Surface and Volume Properties
Accessible surface: 652.038	Positive charged surface: 326.122	Negative charged surface: 325.916	Volume: 352
Hydrophobic surface: 489.429	Hydrophilic surface: 162.609

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.