MMsINC Database Search


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MMsINC code: MMs01376850

Type: Ionized
Formula: C₁₇H₁₆ClO₅-

SMILES:

Clc1ccccc1OCCOc1ccc(cc1OCC)C(=O)[O-]

InChI:

InChI=1/C17H17ClO5/c1-2-21-16-11-12(17(19)20)7-8-15(16)23-10-9-22-14-6-4-3-5-13(14)18/h3-8,11H,2,9-10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3735 kcal/mol

Physical Properties
Molecular Weight: 335.763 g/mol	logS: -4.62171	SlogP: 2.56	Reactive groups: 0

Topological Properties
Globularity: 0.0635552	Sterimol/B1: 2.46276	Sterimol/B2: 3.06247	Sterimol/B3: 5.34296
Sterimol/B4: 8.38729	Sterimol/L: 17.247

Surface and Volume Properties
Accessible surface: 611.36	Positive charged surface: 338.364	Negative charged surface: 272.996	Volume: 307.125
Hydrophobic surface: 494.89	Hydrophilic surface: 116.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01376849
ENAMINE-ZINC03331278