MMsINC Database Search


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

MMsINC code: MMs01936245

Type: Neutral
Formula: C₁₇H₁₁ClO₅

SMILES:

Clc1ccccc1\C=C\1/Oc2c(ccc(OCC(O)=O)c2)C/1=O

InChI:

InChI=1/C17H11ClO5/c18-13-4-2-1-3-10(13)7-15-17(21)12-6-5-11(8-14(12)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3717 kcal/mol

Physical Properties
Molecular Weight: 330.723 g/mol	logS: -5.329	SlogP: 3.4196	Reactive groups: 1

Topological Properties
Globularity: 0.00506217	Sterimol/B1: 2.18961	Sterimol/B2: 2.46718	Sterimol/B3: 2.761
Sterimol/B4: 7.49732	Sterimol/L: 17.892

Surface and Volume Properties
Accessible surface: 549.226	Positive charged surface: 266.113	Negative charged surface: 283.113	Volume: 283.125
Hydrophobic surface: 392.714	Hydrophilic surface: 156.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01936246
IBS-ZINC05270357