MMsINC Database Search


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MMsINC code: MMs00230936

Type: Neutral
Formula: C₁₈H₁₁Cl₂FN₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCc1cc(F)ccc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C18H11Cl2FN2O4/c19-13-6-10(5-12-16(24)22-18(26)23-17(12)25)7-14(20)15(13)27-8-9-2-1-3-11(21)4-9/h1-7H,8H2,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6477 kcal/mol

Physical Properties
Molecular Weight: 409.2 g/mol	logS: -6.39294	SlogP: 3.7273	Reactive groups: 0

Topological Properties
Globularity: 0.0278707	Sterimol/B1: 2.52966	Sterimol/B2: 3.78498	Sterimol/B3: 4.32036
Sterimol/B4: 4.93746	Sterimol/L: 18.2793

Surface and Volume Properties
Accessible surface: 590.9	Positive charged surface: 257.496	Negative charged surface: 333.405	Volume: 325.75
Hydrophobic surface: 399.794	Hydrophilic surface: 191.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.