MMsINC Database Search


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

MMsINC code: MMs01407370

Type: Neutral
Formula: C₂₁H₂₄ClNO₅

SMILES:

Clc1cc(cc(OCC)c1OCCC)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C21H24ClNO5/c1-3-10-27-20-17(22)11-16(12-18(20)26-4-2)21(25)28-14-19(24)23-13-15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8386 kcal/mol

Physical Properties
Molecular Weight: 405.878 g/mol	logS: -5.39832	SlogP: 4.2671	Reactive groups: 0

Topological Properties
Globularity: 0.0245239	Sterimol/B1: 2.56274	Sterimol/B2: 3.03228	Sterimol/B3: 4.46267
Sterimol/B4: 8.83588	Sterimol/L: 22.6107

Surface and Volume Properties
Accessible surface: 748.34	Positive charged surface: 461.097	Negative charged surface: 287.242	Volume: 384
Hydrophobic surface: 595.949	Hydrophilic surface: 152.391

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.