MMsINC Database Search


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

MMsINC code: MMs01214972

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CCC

InChI:

InChI=1/C22H27ClN2O4/c1-7-11-25(21(27)16-9-8-10-17(23)12-16)15(4)20(26)18-13(2)19(22(28)29-6)24(5)14(18)3/h8-10,12,15H,7,11H2,1-6H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.502 kcal/mol

Physical Properties
Molecular Weight: 418.921 g/mol	logS: -4.46049	SlogP: 4.56474	Reactive groups: 0

Topological Properties
Globularity: 0.157281	Sterimol/B1: 3.07474	Sterimol/B2: 3.15828	Sterimol/B3: 6.16443
Sterimol/B4: 9.4624	Sterimol/L: 16.5709

Surface and Volume Properties
Accessible surface: 665.156	Positive charged surface: 418.535	Negative charged surface: 246.621	Volume: 398.5
Hydrophobic surface: 545.202	Hydrophilic surface: 119.954

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.