MMsINC Database Search


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

MMsINC code: MMs03171142

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1cc(ccc1OC)\C=C/1\C(=O)N(C2CCCCC2)C(=O)NC\1=O

InChI:

InChI=1/C18H19ClN2O4/c1-25-15-8-7-11(10-14(15)19)9-13-16(22)20-18(24)21(17(13)23)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,20,22,24)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2403 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.96092	SlogP: 3.1431	Reactive groups: 0

Topological Properties
Globularity: 0.0459602	Sterimol/B1: 2.12902	Sterimol/B2: 3.33873	Sterimol/B3: 3.35246
Sterimol/B4: 6.26142	Sterimol/L: 18.3343

Surface and Volume Properties
Accessible surface: 584.915	Positive charged surface: 375.706	Negative charged surface: 209.21	Volume: 321.25
Hydrophobic surface: 469.298	Hydrophilic surface: 115.617

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.