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MMsINC code: MMs01984408

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)N\C=C\1/c2c(oc(C)c2C(OCC)=O)-c2c(cccc2)C/1=O

InChI:

InChI=1/C22H17ClN2O4/c1-3-28-22(27)18-12(2)29-21-15-7-5-4-6-14(15)20(26)16(19(18)21)11-25-17-9-8-13(23)10-24-17/h4-11H,3H2,1-2H3,(H,24,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.206 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -6.48872	SlogP: 5.12942	Reactive groups: 1

Topological Properties
Globularity: 0.0405986	Sterimol/B1: 2.08443	Sterimol/B2: 3.25921	Sterimol/B3: 4.84169
Sterimol/B4: 9.46152	Sterimol/L: 17.0469

Surface and Volume Properties
Accessible surface: 647.528	Positive charged surface: 332.735	Negative charged surface: 314.794	Volume: 365.5
Hydrophobic surface: 522.569	Hydrophilic surface: 124.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01984409
IFLAB-ZINC01448601