MMsINC Database Search


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

MMsINC code: MMs00262621

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)C(OCCC)=O)c(OC)cc1

InChI:

InChI=1/C18H18ClNO4/c1-3-10-24-18(22)12-4-7-14(8-5-12)20-17(21)15-11-13(19)6-9-16(15)23-2/h4-9,11H,3,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3969 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.05025	SlogP: 4.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0146954	Sterimol/B1: 2.66443	Sterimol/B2: 3.3403	Sterimol/B3: 5.16366
Sterimol/B4: 5.92488	Sterimol/L: 19.8568

Surface and Volume Properties
Accessible surface: 618.113	Positive charged surface: 373.797	Negative charged surface: 244.316	Volume: 321.25
Hydrophobic surface: 523.834	Hydrophilic surface: 94.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.