MMsINC Database Search


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

MMsINC code: MMs00696056

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C18H18ClNO4/c1-2-10-23-18(22)13-6-5-7-14(11-13)20-17(21)12-24-16-9-4-3-8-15(16)19/h3-9,11H,2,10,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.698 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.07669	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0133185	Sterimol/B1: 2.52044	Sterimol/B2: 3.08797	Sterimol/B3: 3.58749
Sterimol/B4: 8.05384	Sterimol/L: 20.4588

Surface and Volume Properties
Accessible surface: 635.853	Positive charged surface: 364.077	Negative charged surface: 271.776	Volume: 322
Hydrophobic surface: 525.101	Hydrophilic surface: 110.752

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.