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PHARMEK-ZINC01744879

MMsINC code: MMs02621540

Type: Tautomer
Formula: C₂₃H₂₂ClFN₂O₄

SMILES:

Clc1ccc(cc1)/C(/O)=C/1\C(N(CCN2CCOCC2)C(=O)C\1=O)c1ccc(F)cc1

InChI:

InChI=1/C23H22ClFN2O4/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(25)8-4-15)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,28H,9-14H2/b21-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.51 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 444.89 g/mol	logS: -5.08124	SlogP: 3.3285	Reactive groups: 1

Topological Properties
Globularity: 0.0842582	Sterimol/B1: 2.50546	Sterimol/B2: 3.90773	Sterimol/B3: 5.12341
Sterimol/B4: 7.15215	Sterimol/L: 18.8976

Surface and Volume Properties
Accessible surface: 663.58	Positive charged surface: 398.75	Negative charged surface: 264.83	Volume: 395.125
Hydrophobic surface: 557.174	Hydrophilic surface: 106.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02621536
PHARMEK-ZINC01744879