MMsINC Database Search


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

MMsINC code: MMs01339955

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(OCC)=O)c2C)ccc1OC

InChI:

InChI=1/C19H21ClN2O6/c1-5-27-18(24)16-10(2)17(21-11(16)3)19(25)28-9-15(23)22-12-6-7-14(26-4)13(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9644 kcal/mol

Physical Properties
Molecular Weight: 408.838 g/mol	logS: -4.32665	SlogP: 3.26574	Reactive groups: 0

Topological Properties
Globularity: 0.0241734	Sterimol/B1: 2.26228	Sterimol/B2: 4.47009	Sterimol/B3: 4.77216
Sterimol/B4: 5.16543	Sterimol/L: 22.2665

Surface and Volume Properties
Accessible surface: 716.225	Positive charged surface: 443.368	Negative charged surface: 272.858	Volume: 367.375
Hydrophobic surface: 540.817	Hydrophilic surface: 175.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.