MMsINC Database Search


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MMsINC code: MMs01637168

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccccc1OCC(=O)NNC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C17H17ClN2O4/c1-12-5-4-6-13(9-12)23-10-16(21)19-20-17(22)11-24-15-8-3-2-7-14(15)18/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.865 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.94525	SlogP: 2.25362	Reactive groups: 0

Topological Properties
Globularity: 0.00330054	Sterimol/B1: 2.38021	Sterimol/B2: 2.51249	Sterimol/B3: 2.6059
Sterimol/B4: 6.4254	Sterimol/L: 21.7854

Surface and Volume Properties
Accessible surface: 633.846	Positive charged surface: 338.589	Negative charged surface: 295.256	Volume: 316.125
Hydrophobic surface: 507.749	Hydrophilic surface: 126.097

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.