MMsINC Database Search


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MMsINC code: MMs01547287

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccccc2C(=O)N)cc1

InChI:

InChI=1/C22H17ClN2O4/c23-15-10-11-18(17(12-15)21(27)14-6-2-1-3-7-14)25-20(26)13-29-19-9-5-4-8-16(19)22(24)28/h1-12H,13H2,(H2,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.219 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -6.49091	SlogP: 3.6874	Reactive groups: 0

Topological Properties
Globularity: 0.101352	Sterimol/B1: 2.62698	Sterimol/B2: 2.93149	Sterimol/B3: 5.60043
Sterimol/B4: 9.58467	Sterimol/L: 16.2541

Surface and Volume Properties
Accessible surface: 657.266	Positive charged surface: 331.419	Negative charged surface: 325.847	Volume: 367.625
Hydrophobic surface: 500.279	Hydrophilic surface: 156.987

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.