MMsINC Database Search


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

MMsINC code: MMs02325244

Type: Ionized
Formula: C₁₁H₁₀ClO₃-

SMILES:

Clc1cc(CC=C)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C11H11ClO3/c1-2-3-8-6-9(12)4-5-10(8)15-7-11(13)14/h2,4-6H,1,3,7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8776 kcal/mol

Physical Properties
Molecular Weight: 225.651 g/mol	logS: -3.584	SlogP: 1.19717	Reactive groups: 0

Topological Properties
Globularity: 0.107915	Sterimol/B1: 2.17276	Sterimol/B2: 2.31421	Sterimol/B3: 3.85853
Sterimol/B4: 8.33801	Sterimol/L: 11.5281

Surface and Volume Properties
Accessible surface: 427.533	Positive charged surface: 195.367	Negative charged surface: 232.165	Volume: 205
Hydrophobic surface: 288.122	Hydrophilic surface: 139.411

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

Parent related molecule:

MMs02325243
NCID-ZINC01693809