MMsINC Database Search


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

MMsINC code: MMs02740399

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1cc(-c2nc3c(cccc3)c(c2)C(O)=O)c(O)cc1

InChI:

InChI=1/C16H10ClNO3/c17-9-5-6-15(19)12(7-9)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1097 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -4.71034	SlogP: 3.959	Reactive groups: 0

Topological Properties
Globularity: 0.00222028	Sterimol/B1: 2.14024	Sterimol/B2: 2.14421	Sterimol/B3: 3.6885
Sterimol/B4: 7.01389	Sterimol/L: 14.1947

Surface and Volume Properties
Accessible surface: 490.37	Positive charged surface: 224.463	Negative charged surface: 254.835	Volume: 258.875
Hydrophobic surface: 350.643	Hydrophilic surface: 139.727

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02740400
PUBCHEM-ZINC00874137