MMsINC Database Search


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MMsINC code: MMs01724746

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₃

SMILES:

Clc1cc2c(N(CCO)C(=O)C(O)N=C2c2ccccc2F)cc1

InChI:

InChI=1/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.565 kcal/mol

Physical Properties
Molecular Weight: 348.761 g/mol	logS: -4.30232	SlogP: 1.9738	Reactive groups: 0

Topological Properties
Globularity: 0.344602	Sterimol/B1: 4.36172	Sterimol/B2: 4.58537	Sterimol/B3: 4.61368
Sterimol/B4: 6.78325	Sterimol/L: 12.4586

Surface and Volume Properties
Accessible surface: 523.561	Positive charged surface: 286.559	Negative charged surface: 237.002	Volume: 297.375
Hydrophobic surface: 402.034	Hydrophilic surface: 121.527

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