MMsINC Database Search


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MMsINC code: MMs01552683

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₄

SMILES:

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

InChI:

InChI=1/C17H14ClF2NO4/c1-9(12-4-3-11(19)7-14(12)20)21-16(23)8-25-17(24)13-6-10(18)2-5-15(13)22/h2-7,9,22H,8H2,1H3,(H,21,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9795 kcal/mol

Physical Properties
Molecular Weight: 369.751 g/mol	logS: -4.99659	SlogP: 3.4535	Reactive groups: 0

Topological Properties
Globularity: 0.0324793	Sterimol/B1: 2.25626	Sterimol/B2: 3.70241	Sterimol/B3: 4.82791
Sterimol/B4: 5.92786	Sterimol/L: 18.4409

Surface and Volume Properties
Accessible surface: 602.476	Positive charged surface: 292.432	Negative charged surface: 310.045	Volume: 306
Hydrophobic surface: 469.067	Hydrophilic surface: 133.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.