MMsINC Database Search


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MMsINC code: MMs02361955

Type: Ionized
Formula: C₁₇H₁₆ClO₄-

SMILES:

Clc1cc(ccc1OCCCCOc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H17ClO4/c18-15-12-13(17(19)20)8-9-16(15)22-11-5-4-10-21-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1275 kcal/mol

Physical Properties
Molecular Weight: 319.764 g/mol	logS: -4.64766	SlogP: 2.9415	Reactive groups: 0

Topological Properties
Globularity: 0.00635234	Sterimol/B1: 2.38161	Sterimol/B2: 2.38887	Sterimol/B3: 4.12545
Sterimol/B4: 4.97022	Sterimol/L: 20.6493

Surface and Volume Properties
Accessible surface: 594.494	Positive charged surface: 306.748	Negative charged surface: 287.746	Volume: 299
Hydrophobic surface: 497.51	Hydrophilic surface: 96.984

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:

MMs02361954
NCID-ZINC01750461