MMsINC Database Search


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

MMsINC code: MMs02850172

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₄

SMILES:

Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)C2CCCC2)c1Cl

InChI:

InChI=1/C16H16Cl2O4/c17-14-11(22-7-12(19)20)6-9-5-10(8-3-1-2-4-8)16(21)13(9)15(14)18/h6,8,10H,1-5,7H2,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0448 kcal/mol

Physical Properties
Molecular Weight: 343.206 g/mol	logS: -5.43099	SlogP: 4.00197	Reactive groups: 0

Topological Properties
Globularity: 0.0374223	Sterimol/B1: 3.05776	Sterimol/B2: 3.57571	Sterimol/B3: 3.8786
Sterimol/B4: 6.34234	Sterimol/L: 16.4806

Surface and Volume Properties
Accessible surface: 547.304	Positive charged surface: 311.569	Negative charged surface: 235.735	Volume: 292.375
Hydrophobic surface: 417.083	Hydrophilic surface: 130.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02850173
PUBCHEM-ZINC02012673