MMsINC Database Search


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MMsINC code: MMs01597852

Type: Neutral
Formula: C₁₉H₁₃ClF₂N₂O₃

SMILES:

Clc1n(nc(C)c1C(OCC(=O)c1cc(F)c(F)cc1)=O)-c1ccccc1

InChI:

InChI=1/C19H13ClF2N2O3/c1-11-17(18(20)24(23-11)13-5-3-2-4-6-13)19(26)27-10-16(25)12-7-8-14(21)15(22)9-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.67 kcal/mol

Physical Properties
Molecular Weight: 390.773 g/mol	logS: -5.96867	SlogP: 4.15202	Reactive groups: 0

Topological Properties
Globularity: 0.0395841	Sterimol/B1: 2.29032	Sterimol/B2: 2.84891	Sterimol/B3: 4.61324
Sterimol/B4: 8.1424	Sterimol/L: 19.7578

Surface and Volume Properties
Accessible surface: 622.203	Positive charged surface: 267.744	Negative charged surface: 354.459	Volume: 331.375
Hydrophobic surface: 542.939	Hydrophilic surface: 79.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.