MMsINC Database Search


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

MMsINC code: MMs02837136

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2CC)C(=O)N(C1=O)c1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C22H21ClN2O4/c1-3-12-29-22(28)15-9-7-10-16(13-15)25-20(26)18(23)19(21(25)27)24-17-11-6-5-8-14(17)4-2/h5-11,13,24H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.621 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.59653	SlogP: 4.36037	Reactive groups: 1

Topological Properties
Globularity: 0.0418576	Sterimol/B1: 3.56395	Sterimol/B2: 4.2596	Sterimol/B3: 4.64649
Sterimol/B4: 5.45856	Sterimol/L: 21.0132

Surface and Volume Properties
Accessible surface: 695.704	Positive charged surface: 385.343	Negative charged surface: 310.361	Volume: 379.25
Hydrophobic surface: 552.509	Hydrophilic surface: 143.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.