MMsINC Database Search


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

MMsINC code: MMs02324114

Type: Ionized
Formula: C₁₀H₉Cl₂O₃-

SMILES:

Clc1cc(Cl)ccc1OC(CC)C(=O)[O-]

InChI:

InChI=1/C10H10Cl2O3/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5444 kcal/mol

Physical Properties
Molecular Weight: 248.085 g/mol	logS: -3.68911	SlogP: 1.9007	Reactive groups: 0

Topological Properties
Globularity: 0.121405	Sterimol/B1: 2.64686	Sterimol/B2: 3.06234	Sterimol/B3: 4.58656
Sterimol/B4: 5.65339	Sterimol/L: 12.8116

Surface and Volume Properties
Accessible surface: 424.889	Positive charged surface: 168.125	Negative charged surface: 256.764	Volume: 207.375
Hydrophobic surface: 330.413	Hydrophilic surface: 94.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02324113
NCID-ZINC01692363