MMsINC Database Search


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MMsINC code: MMs01283768

Type: Neutral
Formula: C₂₅H₁₃ClF₂N₂O₃

SMILES:

Clc1cc(F)c(F)cc1C(=O)Nc1ccc(N2C(=O)c3c4c(cccc4ccc3)C2=O)cc1

InChI:

InChI=1/C25H13ClF2N2O3/c26-19-12-21(28)20(27)11-18(19)23(31)29-14-7-9-15(10-8-14)30-24(32)16-5-1-3-13-4-2-6-17(22(13)16)25(30)33/h1-12H,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.331 kcal/mol

Physical Properties
Molecular Weight: 462.839 g/mol	logS: -8.93071	SlogP: 5.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0175283	Sterimol/B1: 2.47315	Sterimol/B2: 2.91454	Sterimol/B3: 3.49793
Sterimol/B4: 7.21357	Sterimol/L: 20.9318

Surface and Volume Properties
Accessible surface: 665.641	Positive charged surface: 294.415	Negative charged surface: 361.395	Volume: 385.875
Hydrophobic surface: 580.253	Hydrophilic surface: 85.388

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.