MMsINC Database Search


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

MMsINC code: MMs02159775

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCC)C(O)=O

InChI:

InChI=1/C10H10Cl2O3/c1-2-3-15-9-7(11)4-6(10(13)14)5-8(9)12/h4-5H,2-3H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3813 kcal/mol

Physical Properties
Molecular Weight: 249.093 g/mol	logS: -3.40222	SlogP: 3.4804	Reactive groups: 0

Topological Properties
Globularity: 0.0421566	Sterimol/B1: 2.12371	Sterimol/B2: 3.54689	Sterimol/B3: 4.56499
Sterimol/B4: 4.9316	Sterimol/L: 14.2312

Surface and Volume Properties
Accessible surface: 436.614	Positive charged surface: 212.007	Negative charged surface: 224.607	Volume: 207
Hydrophobic surface: 311.632	Hydrophilic surface: 124.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02159776
MAYBRIDGE-ZINC02567022