MMsINC Database Search


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

MMsINC code: MMs02360877

Type: Ionized
Formula: C₁₆H₁₄ClO₄-

SMILES:

Clc1cc(ccc1OCCCOc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15ClO4/c17-14-11-12(16(18)19)7-8-15(14)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2369 kcal/mol

Physical Properties
Molecular Weight: 305.737 g/mol	logS: -4.44589	SlogP: 2.5514	Reactive groups: 0

Topological Properties
Globularity: 0.00605121	Sterimol/B1: 2.37099	Sterimol/B2: 2.39717	Sterimol/B3: 3.44295
Sterimol/B4: 5.85109	Sterimol/L: 19.2445

Surface and Volume Properties
Accessible surface: 564.471	Positive charged surface: 285.524	Negative charged surface: 278.947	Volume: 281
Hydrophobic surface: 468.097	Hydrophilic surface: 96.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02360876
NCID-ZINC01746605