MMsINC Database Search


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

MMsINC code: MMs02604166

Type: Neutral
Formula: C₁₇H₁₁ClO₅

SMILES:

Clc1cc2c(OC(=C(OCC(O)=O)C2=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.746 kcal/mol

Physical Properties
Molecular Weight: 330.723 g/mol	logS: -5.36503	SlogP: 3.3851	Reactive groups: 1

Topological Properties
Globularity: 0.0711472	Sterimol/B1: 2.4677	Sterimol/B2: 3.26675	Sterimol/B3: 3.29562
Sterimol/B4: 7.75447	Sterimol/L: 14.8087

Surface and Volume Properties
Accessible surface: 536.887	Positive charged surface: 264.315	Negative charged surface: 272.572	Volume: 280.875
Hydrophobic surface: 402.973	Hydrophilic surface: 133.914

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

MMs02604167
OTAVA-ZINC05606291