MMsINC Database Search


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MMsINC code: MMs01078406

Type: Neutral
Formula: C₂₃H₁₇ClFNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC1(O)c2c(N(Cc3ccc(F)cc3)C1=O)cccc2

InChI:

InChI=1/C23H17ClFNO3/c24-17-9-7-16(8-10-17)21(27)13-23(29)19-3-1-2-4-20(19)26(22(23)28)14-15-5-11-18(25)12-6-15/h1-12,29H,13-14H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6456 kcal/mol

Physical Properties
Molecular Weight: 409.844 g/mol	logS: -6.17918	SlogP: 5.0644	Reactive groups: 0

Topological Properties
Globularity: 0.184054	Sterimol/B1: 2.35985	Sterimol/B2: 3.09239	Sterimol/B3: 5.32332
Sterimol/B4: 10.0961	Sterimol/L: 15.2047

Surface and Volume Properties
Accessible surface: 634.615	Positive charged surface: 299.551	Negative charged surface: 335.064	Volume: 365.875
Hydrophobic surface: 557.758	Hydrophilic surface: 76.857

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.