MMsINC Database Search


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MMsINC code: MMs00807795

Type: Neutral
Formula: C₂₁H₁₉ClFNO₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCC)C(=O)C=1O)c1ccccc1F

InChI:

InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(15-6-4-5-7-16(15)23)17(20(26)21(24)27)19(25)13-8-10-14(22)11-9-13/h4-11,18,26H,2-3,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3043 kcal/mol

Physical Properties
Molecular Weight: 387.838 g/mol	logS: -5.93607	SlogP: 4.953	Reactive groups: 1

Topological Properties
Globularity: 0.171215	Sterimol/B1: 4.47968	Sterimol/B2: 4.72187	Sterimol/B3: 4.91521
Sterimol/B4: 6.15398	Sterimol/L: 16.9616

Surface and Volume Properties
Accessible surface: 611.774	Positive charged surface: 315.249	Negative charged surface: 296.526	Volume: 351.375
Hydrophobic surface: 487.477	Hydrophilic surface: 124.297

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

MMs00807796
CHEMBRIDGE-ZINC04870753