MMsINC Database Search


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

MMsINC code: MMs01236151

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)c1C

InChI:

InChI=1/C20H17ClN2O5/c1-11-15(21)8-5-9-16(11)22-17(24)10-28-20(27)12(2)23-18(25)13-6-3-4-7-14(13)19(23)26/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2256 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.5613	SlogP: 2.81482	Reactive groups: 0

Topological Properties
Globularity: 0.0330337	Sterimol/B1: 1.969	Sterimol/B2: 3.34155	Sterimol/B3: 3.85676
Sterimol/B4: 6.71618	Sterimol/L: 20.772

Surface and Volume Properties
Accessible surface: 649.098	Positive charged surface: 335.175	Negative charged surface: 313.923	Volume: 351
Hydrophobic surface: 501.096	Hydrophilic surface: 148.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.