MMsINC Database Search


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

MMsINC code: MMs00793930

Type: Neutral
Formula: C₁₅H₁₂ClNO₅

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(O)cc2C(O)=O)cc1

InChI:

InChI=1/C15H12ClNO5/c16-9-1-4-11(5-2-9)22-8-14(19)17-13-6-3-10(18)7-12(13)15(20)21/h1-7,18H,8H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.204 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -3.77343	SlogP: 2.7613	Reactive groups: 0

Topological Properties
Globularity: 0.0138592	Sterimol/B1: 2.097	Sterimol/B2: 3.09156	Sterimol/B3: 3.28346
Sterimol/B4: 6.68746	Sterimol/L: 18.0974

Surface and Volume Properties
Accessible surface: 543.491	Positive charged surface: 282.269	Negative charged surface: 261.222	Volume: 272.25
Hydrophobic surface: 362.538	Hydrophilic surface: 180.953

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00793931
CHEMBRIDGE-ZINC04825593