MMsINC Database Search


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

MMsINC code: MMs00285107

Type: Neutral
Formula: C₁₅H₉Cl₂NO₅

SMILES:

Clc1cc(C(=O)Nc2cc(ccc2)C(O)=O)c(cc1Cl)C(O)=O

InChI:

InChI=1/C15H9Cl2NO5/c16-11-5-9(10(15(22)23)6-12(11)17)13(19)18-8-3-1-2-7(4-8)14(20)21/h1-6H,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2553 kcal/mol

Physical Properties
Molecular Weight: 354.145 g/mol	logS: -4.76225	SlogP: 3.6421	Reactive groups: 0

Topological Properties
Globularity: 0.119462	Sterimol/B1: 2.3786	Sterimol/B2: 4.10052	Sterimol/B3: 6.01068
Sterimol/B4: 6.16152	Sterimol/L: 16.0759

Surface and Volume Properties
Accessible surface: 539.704	Positive charged surface: 234.313	Negative charged surface: 305.391	Volume: 280.375
Hydrophobic surface: 331.495	Hydrophilic surface: 208.209

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00285108
ASINEX-ZINC03065163