MMsINC Database Search


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

MMsINC code: MMs02567695

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(OCC(OC(C(=O)Nc2ccc(OC)cc2)C)=O)cc1

InChI:

InChI=1/C18H18ClNO5/c1-12(18(22)20-14-5-9-15(23-2)10-6-14)25-17(21)11-24-16-7-3-13(19)4-8-16/h3-10,12H,11H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5447 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.95174	SlogP: 3.2978	Reactive groups: 1

Topological Properties
Globularity: 0.0359501	Sterimol/B1: 2.12272	Sterimol/B2: 2.50667	Sterimol/B3: 4.56017
Sterimol/B4: 6.95737	Sterimol/L: 22.176

Surface and Volume Properties
Accessible surface: 648.498	Positive charged surface: 371.154	Negative charged surface: 277.344	Volume: 328.375
Hydrophobic surface: 535.445	Hydrophilic surface: 113.053

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.