MMsINC Database Search


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MMsINC code: MMs00644737

Type: Neutral
Formula: C₁₈H₁₃ClF₄N₂O₂

SMILES:

Clc1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(F)cc2)cc1C(F)(F)F

InChI:

InChI=1/C18H13ClF4N2O2/c19-15-6-3-12(8-14(15)18(21,22)23)24-17(27)10-7-16(26)25(9-10)13-4-1-11(20)2-5-13/h1-6,8,10H,7,9H2,(H,24,27)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8585 kcal/mol

Physical Properties
Molecular Weight: 400.759 g/mol	logS: -5.35047	SlogP: 4.801	Reactive groups: 0

Topological Properties
Globularity: 0.0249674	Sterimol/B1: 3.11566	Sterimol/B2: 3.30353	Sterimol/B3: 3.87695
Sterimol/B4: 5.68546	Sterimol/L: 18.7038

Surface and Volume Properties
Accessible surface: 592.585	Positive charged surface: 252.001	Negative charged surface: 340.584	Volume: 316.125
Hydrophobic surface: 427.03	Hydrophilic surface: 165.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.