MMsINC Database Search


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

MMsINC code: MMs01447599

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1cc(ccc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1OC)C

InChI:

InChI=1/C19H20ClNO6/c1-11-5-6-14(13(20)7-11)21-18(22)10-27-19(23)12-8-16(25-3)17(26-4)9-15(12)24-2/h5-9H,10H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.23 kcal/mol

Physical Properties
Molecular Weight: 393.823 g/mol	logS: -5.12239	SlogP: 3.46972	Reactive groups: 0

Topological Properties
Globularity: 0.0109535	Sterimol/B1: 2.53102	Sterimol/B2: 3.30006	Sterimol/B3: 4.82729
Sterimol/B4: 6.76573	Sterimol/L: 19.8671

Surface and Volume Properties
Accessible surface: 676.404	Positive charged surface: 469.188	Negative charged surface: 207.215	Volume: 355.75
Hydrophobic surface: 585.034	Hydrophilic surface: 91.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.