MMsINC Database Search


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MMsINC code: MMs00734885

Type: Neutral
Formula: C₁₈H₁₅ClF₄N₂O₃

SMILES:

Clc1cccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1N1CCOCC1

InChI:

InChI=1/C18H15ClF4N2O3/c1-27-17-14(22)12(20)11(13(21)15(17)23)18(26)24-10-4-2-3-9(19)16(10)25-5-7-28-8-6-25/h2-4H,5-8H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.224 kcal/mol

Physical Properties
Molecular Weight: 418.774 g/mol	logS: -5.53835	SlogP: 3.9939	Reactive groups: 0

Topological Properties
Globularity: 0.0987869	Sterimol/B1: 3.25726	Sterimol/B2: 3.94992	Sterimol/B3: 4.2874
Sterimol/B4: 7.18623	Sterimol/L: 16.0362

Surface and Volume Properties
Accessible surface: 592.13	Positive charged surface: 345.41	Negative charged surface: 246.721	Volume: 331.125
Hydrophobic surface: 529.836	Hydrophilic surface: 62.294

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.