MMsINC Database Search


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

MMsINC code: MMs01606421

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄

SMILES:

Clc1ccccc1COCC(O)Cn1c2c(nc1C)cc1OCCOc1c2

InChI:

InChI=1/C20H21ClN2O4/c1-13-22-17-8-19-20(27-7-6-26-19)9-18(17)23(13)10-15(24)12-25-11-14-4-2-3-5-16(14)21/h2-5,8-9,15,24H,6-7,10-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0862 kcal/mol

Physical Properties
Molecular Weight: 388.851 g/mol	logS: -4.38277	SlogP: 3.87982	Reactive groups: 0

Topological Properties
Globularity: 0.0721028	Sterimol/B1: 2.30082	Sterimol/B2: 3.70835	Sterimol/B3: 5.09031
Sterimol/B4: 9.79355	Sterimol/L: 18.2596

Surface and Volume Properties
Accessible surface: 657.585	Positive charged surface: 407.861	Negative charged surface: 249.723	Volume: 355.5
Hydrophobic surface: 576.721	Hydrophilic surface: 80.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.