MMsINC Database Search


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

MMsINC code: MMs00870016

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(OCC(=O)NCC(CC(O)=O)c2ccccc2)cc1

InChI:

InChI=1/C18H18ClNO4/c19-15-6-8-16(9-7-15)24-12-17(21)20-11-14(10-18(22)23)13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,21)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7878 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -3.92381	SlogP: 3.0935	Reactive groups: 0

Topological Properties
Globularity: 0.0417991	Sterimol/B1: 2.39201	Sterimol/B2: 3.48271	Sterimol/B3: 3.55434
Sterimol/B4: 7.0699	Sterimol/L: 19.7609

Surface and Volume Properties
Accessible surface: 609.647	Positive charged surface: 329.818	Negative charged surface: 279.829	Volume: 318.5
Hydrophobic surface: 469.112	Hydrophilic surface: 140.535

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00870017
CHEMDIV-ZINC02031409