MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02233499

Type: Neutral
Formula: C₂₀H₂₂ClFN₂O₃

SMILES:

ClCCN(CCF)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C20H22ClFN2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.448 kcal/mol

Physical Properties
Molecular Weight: 392.858 g/mol	logS: -4.3726	SlogP: 3.12697	Reactive groups: 1

Topological Properties
Globularity: 0.171117	Sterimol/B1: 2.51344	Sterimol/B2: 4.73885	Sterimol/B3: 4.85039
Sterimol/B4: 10.2161	Sterimol/L: 13.5985

Surface and Volume Properties
Accessible surface: 656.708	Positive charged surface: 348.303	Negative charged surface: 308.406	Volume: 363.375
Hydrophobic surface: 419.05	Hydrophilic surface: 237.658

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02233500
NCID-ZINC01574267