MMsINC Database Search


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

MMsINC code: MMs03029553

Type: Ionized
Formula: C₁₀H₉Cl₂O₃-

SMILES:

Clc1cc(Cl)ccc1OCC(C(=O)[O-])C

InChI:

InChI=1/C10H10Cl2O3/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5H2,1H3,(H,13,14)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5159 kcal/mol

Physical Properties
Molecular Weight: 248.085 g/mol	logS: -3.24382	SlogP: 1.7582	Reactive groups: 0

Topological Properties
Globularity: 0.0518637	Sterimol/B1: 2.43442	Sterimol/B2: 3.76618	Sterimol/B3: 3.95222
Sterimol/B4: 4.91666	Sterimol/L: 14.0283

Surface and Volume Properties
Accessible surface: 433.683	Positive charged surface: 170.278	Negative charged surface: 263.405	Volume: 207.125
Hydrophobic surface: 332.079	Hydrophilic surface: 101.604

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:

MMs03029552
PUBCHEM-ZINC03635493