MMsINC Database Search


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MMsINC code: MMs01400874

Type: Neutral
Formula: C₁₇H₁₄Cl₂FNO₃

SMILES:

Clc1c(cccc1Cl)C(OCC(=O)NC(C)c1ccc(F)cc1)=O

InChI:

InChI=1/C17H14Cl2FNO3/c1-10(11-5-7-12(20)8-6-11)21-15(22)9-24-17(23)13-3-2-4-14(18)16(13)19/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8824 kcal/mol

Physical Properties
Molecular Weight: 370.207 g/mol	logS: -5.79785	SlogP: 4.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0388543	Sterimol/B1: 2.20349	Sterimol/B2: 2.54812	Sterimol/B3: 5.2313
Sterimol/B4: 6.48794	Sterimol/L: 19.3156

Surface and Volume Properties
Accessible surface: 604.295	Positive charged surface: 279.033	Negative charged surface: 325.262	Volume: 314.5
Hydrophobic surface: 514.851	Hydrophilic surface: 89.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.