MMsINC Database Search


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

MMsINC code: MMs02949553

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccccc1C(NC(=O)CC)c1c2c(ccc1OC(=O)C)cccc2

InChI:

InChI=1/C22H20ClNO3/c1-3-20(26)24-22(17-10-6-7-11-18(17)23)21-16-9-5-4-8-15(16)12-13-19(21)27-14(2)25/h4-13,22H,3H2,1-2H3,(H,24,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.774 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -6.47373	SlogP: 5.1296	Reactive groups: 0

Topological Properties
Globularity: 0.388436	Sterimol/B1: 2.37695	Sterimol/B2: 4.07	Sterimol/B3: 6.21892
Sterimol/B4: 8.73724	Sterimol/L: 13.8993

Surface and Volume Properties
Accessible surface: 584.162	Positive charged surface: 312.432	Negative charged surface: 263.421	Volume: 354
Hydrophobic surface: 508.317	Hydrophilic surface: 75.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.