MMsINC Database Search


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

MMsINC code: MMs01450171

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)NCCc2cc(OC)c(OC)cc2)=O)c(OC)cc1N

InChI:

InChI=1/C20H23ClN2O6/c1-26-16-5-4-12(8-18(16)28-3)6-7-23-19(24)11-29-20(25)13-9-14(21)15(22)10-17(13)27-2/h4-5,8-10H,6-7,11,22H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.607 kcal/mol

Physical Properties
Molecular Weight: 422.865 g/mol	logS: -4.37486	SlogP: 2.46367	Reactive groups: 0

Topological Properties
Globularity: 0.0508665	Sterimol/B1: 2.65171	Sterimol/B2: 4.29902	Sterimol/B3: 6.43809
Sterimol/B4: 6.95159	Sterimol/L: 21.7437

Surface and Volume Properties
Accessible surface: 736.924	Positive charged surface: 527.575	Negative charged surface: 209.349	Volume: 382.5
Hydrophobic surface: 575.065	Hydrophilic surface: 161.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.