MMsINC Database Search


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MMsINC code: MMs01275614

Type: Neutral
Formula: C₁₈H₁₄ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1C(F)(F)F

InChI:

InChI=1/C18H14ClF3N2O2/c19-15-8-5-12(10-14(15)18(20,21)22)23-17(26)11-3-6-13(7-4-11)24-9-1-2-16(24)25/h3-8,10H,1-2,9H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1932 kcal/mol

Physical Properties
Molecular Weight: 382.769 g/mol	logS: -5.47434	SlogP: 5.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0170883	Sterimol/B1: 2.4888	Sterimol/B2: 2.55202	Sterimol/B3: 3.33277
Sterimol/B4: 5.83018	Sterimol/L: 18.9163

Surface and Volume Properties
Accessible surface: 584.399	Positive charged surface: 264.239	Negative charged surface: 320.16	Volume: 313.75
Hydrophobic surface: 416.914	Hydrophilic surface: 167.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.