MMsINC Database Search


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

MMsINC code: MMs02604522

Type: Neutral
Formula: C₂₁H₁₃ClO₆

SMILES:

Clc1cc2c(OC(=C(OC(=O)c3ccc(OC)cc3)C2=O)c2occc2)cc1

InChI:

InChI=1/C21H13ClO6/c1-25-14-7-4-12(5-8-14)21(24)28-20-18(23)15-11-13(22)6-9-16(15)27-19(20)17-3-2-10-26-17/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.872 kcal/mol

Physical Properties
Molecular Weight: 396.782 g/mol	logS: -7.23482	SlogP: 4.7425	Reactive groups: 1

Topological Properties
Globularity: 0.0515309	Sterimol/B1: 2.26467	Sterimol/B2: 4.67198	Sterimol/B3: 5.0623
Sterimol/B4: 7.69861	Sterimol/L: 18.4296

Surface and Volume Properties
Accessible surface: 626.921	Positive charged surface: 321.984	Negative charged surface: 304.937	Volume: 342
Hydrophobic surface: 557.08	Hydrophilic surface: 69.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.