MMsINC Database Search


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MMsINC code: MMs02723172

Type: Neutral
Formula: C₂₃H₁₇ClFNO₃

SMILES:

Clc1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C23H17ClFNO3/c24-17-9-5-15(6-10-17)21(16-7-11-18(25)12-8-16)29-14-13-26-22(27)19-3-1-2-4-20(19)23(26)28/h1-12,21H,13-14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4486 kcal/mol

Physical Properties
Molecular Weight: 409.844 g/mol	logS: -6.64244	SlogP: 4.9768	Reactive groups: 0

Topological Properties
Globularity: 0.260366	Sterimol/B1: 3.30857	Sterimol/B2: 4.90437	Sterimol/B3: 6.12345
Sterimol/B4: 6.28306	Sterimol/L: 15.8704

Surface and Volume Properties
Accessible surface: 636.573	Positive charged surface: 308.833	Negative charged surface: 327.74	Volume: 367.125
Hydrophobic surface: 574.922	Hydrophilic surface: 61.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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.