MMsINC Database Search


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MMsINC code: MMs01440146

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(F)cc2F)C)c(OC)cc1

InChI:

InChI=1/C17H14ClF2NO4/c1-9(25-17(23)12-5-4-11(19)8-13(12)20)16(22)21-14-7-10(18)3-6-15(14)24-2/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1897 kcal/mol

Physical Properties
Molecular Weight: 369.751 g/mol	logS: -5.46488	SlogP: 3.8108	Reactive groups: 0

Topological Properties
Globularity: 0.0315132	Sterimol/B1: 2.19679	Sterimol/B2: 2.49357	Sterimol/B3: 3.8419
Sterimol/B4: 8.6084	Sterimol/L: 17.1924

Surface and Volume Properties
Accessible surface: 596.289	Positive charged surface: 308.839	Negative charged surface: 287.45	Volume: 308.875
Hydrophobic surface: 508.881	Hydrophilic surface: 87.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.