MMsINC Database Search


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

MMsINC code: MMs01831925

Type: Neutral
Formula: C₁₇H₁₆ClNO₆

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C17H16ClNO6/c1-23-14-7-10(17(21)22)12(8-15(14)24-2)19-16(20)9-25-13-6-4-3-5-11(13)18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.043 kcal/mol

Physical Properties
Molecular Weight: 365.769 g/mol	logS: -4.23614	SlogP: 3.0729	Reactive groups: 0

Topological Properties
Globularity: 0.0218853	Sterimol/B1: 3.32372	Sterimol/B2: 3.36685	Sterimol/B3: 5.77398
Sterimol/B4: 6.21	Sterimol/L: 18.6094

Surface and Volume Properties
Accessible surface: 614.784	Positive charged surface: 392.124	Negative charged surface: 222.66	Volume: 316.875
Hydrophobic surface: 473.374	Hydrophilic surface: 141.41

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01831926
IBS-ZINC02322340