MMsINC Database Search


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

MMsINC code: MMs02572104

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1cccc(NC(=O)c2ccc(OCC(OCCOCC)=O)cc2)c1C

InChI:

InChI=1/C20H22ClNO5/c1-3-25-11-12-26-19(23)13-27-16-9-7-15(8-10-16)20(24)22-18-6-4-5-17(21)14(18)2/h4-10H,3,11-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.839 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -5.17803	SlogP: 3.85922	Reactive groups: 1

Topological Properties
Globularity: 0.0134317	Sterimol/B1: 2.46824	Sterimol/B2: 2.65472	Sterimol/B3: 4.11116
Sterimol/B4: 8.31011	Sterimol/L: 21.5918

Surface and Volume Properties
Accessible surface: 702.944	Positive charged surface: 429.294	Negative charged surface: 273.65	Volume: 363
Hydrophobic surface: 593.253	Hydrophilic surface: 109.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.