MMsINC Database Search


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

MMsINC code: MMs03537919

Type: Ionized
Formula: C₁₁H₁₂ClO₅-

SMILES:

Clc1cc(ccc1OCC(O)CO)CC(=O)[O-]

InChI:

InChI=1/C11H13ClO5/c12-9-3-7(4-11(15)16)1-2-10(9)17-6-8(14)5-13/h1-3,8,13-14H,4-6H2,(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2831 kcal/mol

Physical Properties
Molecular Weight: 259.665 g/mol	logS: -2.05579	SlogP: -0.63563	Reactive groups: 0

Topological Properties
Globularity: 0.0362537	Sterimol/B1: 2.36189	Sterimol/B2: 2.48872	Sterimol/B3: 3.52385
Sterimol/B4: 6.20359	Sterimol/L: 14.9404

Surface and Volume Properties
Accessible surface: 456.723	Positive charged surface: 237.944	Negative charged surface: 218.779	Volume: 221
Hydrophobic surface: 293.262	Hydrophilic surface: 163.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03537918
PUBCHEM-ZINC06091851