MMsINC Database Search


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

MMsINC code: MMs02604653

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)cc2c1Oc1nc(C)c(cc1C2=O)C(OCCCC)=O

InChI:

InChI=1/C18H15Cl2NO4/c1-3-4-5-24-18(23)11-8-13-15(22)12-6-10(19)7-14(20)16(12)25-17(13)21-9(11)2/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9334 kcal/mol

Physical Properties
Molecular Weight: 380.227 g/mol	logS: -6.26766	SlogP: 4.99042	Reactive groups: 0

Topological Properties
Globularity: 0.0122744	Sterimol/B1: 2.36978	Sterimol/B2: 2.63719	Sterimol/B3: 3.64721
Sterimol/B4: 8.05951	Sterimol/L: 18.5672

Surface and Volume Properties
Accessible surface: 618.626	Positive charged surface: 328.989	Negative charged surface: 289.637	Volume: 323.25
Hydrophobic surface: 506.782	Hydrophilic surface: 111.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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.