MMsINC Database Search


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MMsINC code: MMs01661979

Type: Neutral
Formula: C₂₂H₁₆ClNO₅

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COC(=O)c2cc(O)ccc2)cc1

InChI:

InChI=1/C22H16ClNO5/c23-16-9-10-19(18(12-16)21(27)14-5-2-1-3-6-14)24-20(26)13-29-22(28)15-7-4-8-17(25)11-15/h1-12,25H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.965 kcal/mol

Physical Properties
Molecular Weight: 409.825 g/mol	logS: -6.20819	SlogP: 4.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0697538	Sterimol/B1: 2.72204	Sterimol/B2: 2.73173	Sterimol/B3: 5.23011
Sterimol/B4: 9.75078	Sterimol/L: 17.6669

Surface and Volume Properties
Accessible surface: 665.891	Positive charged surface: 323.226	Negative charged surface: 342.665	Volume: 364.25
Hydrophobic surface: 514.081	Hydrophilic surface: 151.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.