MMsINC Database Search


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MMsINC code: MMs01863177

Type: Neutral
Formula: C₁₈H₁₂ClF₂NO₄

SMILES:

Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(OC(F)F)cc2)cc1C

InChI:

InChI=1/C18H12ClF2NO4/c1-9-6-15-12(7-13(9)19)14(23)8-16(26-15)17(24)22-10-2-4-11(5-3-10)25-18(20)21/h2-8,18H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1851 kcal/mol

Physical Properties
Molecular Weight: 379.746 g/mol	logS: -5.80603	SlogP: 4.76742	Reactive groups: 1

Topological Properties
Globularity: 0.0134532	Sterimol/B1: 2.11419	Sterimol/B2: 2.55391	Sterimol/B3: 3.413
Sterimol/B4: 7.87727	Sterimol/L: 19.404

Surface and Volume Properties
Accessible surface: 588.611	Positive charged surface: 278.665	Negative charged surface: 309.946	Volume: 309.625
Hydrophobic surface: 418.461	Hydrophilic surface: 170.15

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.