MMsINC Database Search


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MMsINC code: MMs01469301

Type: Neutral
Formula: C₁₇H₁₅ClFNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(F)cc2)=O)cc1C

InChI:

InChI=1/C17H15ClFNO4/c1-11-8-14(6-7-15(11)18)23-10-17(22)24-9-16(21)20-13-4-2-12(19)3-5-13/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5667 kcal/mol

Physical Properties
Molecular Weight: 351.761 g/mol	logS: -5.0296	SlogP: 3.34822	Reactive groups: 1

Topological Properties
Globularity: 0.00912697	Sterimol/B1: 2.65652	Sterimol/B2: 2.77708	Sterimol/B3: 2.85831
Sterimol/B4: 5.41603	Sterimol/L: 20.6116

Surface and Volume Properties
Accessible surface: 615.049	Positive charged surface: 319.195	Negative charged surface: 295.853	Volume: 307.875
Hydrophobic surface: 515.6	Hydrophilic surface: 99.449

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.