MMsINC Database Search


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MMsINC code: MMs01434192

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1ccccc1F

InChI:

InChI=1/C15H12ClFN2O4/c16-10-5-6-13(18-7-10)19-14(20)8-23-15(21)9-22-12-4-2-1-3-11(12)17/h1-7H,8-9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0852 kcal/mol

Physical Properties
Molecular Weight: 338.722 g/mol	logS: -3.92225	SlogP: 2.4348	Reactive groups: 1

Topological Properties
Globularity: 0.00357705	Sterimol/B1: 2.33707	Sterimol/B2: 2.41499	Sterimol/B3: 2.68292
Sterimol/B4: 5.6086	Sterimol/L: 20.2367

Surface and Volume Properties
Accessible surface: 577.015	Positive charged surface: 304.214	Negative charged surface: 272.801	Volume: 284.375
Hydrophobic surface: 465.571	Hydrophilic surface: 111.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.