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MMsINC code: MMs01376849

Type: Neutral
Formula: C₁₇H₁₇ClO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1548 kcal/mol

Physical Properties
Molecular Weight: 336.771 g/mol	logS: -4.36126	SlogP: 3.8947	Reactive groups: 0

Topological Properties
Globularity: 0.0528179	Sterimol/B1: 2.34145	Sterimol/B2: 2.59423	Sterimol/B3: 5.35424
Sterimol/B4: 8.62123	Sterimol/L: 17.5553

Surface and Volume Properties
Accessible surface: 609.275	Positive charged surface: 357.037	Negative charged surface: 252.238	Volume: 305.375
Hydrophobic surface: 480.532	Hydrophilic surface: 128.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01376850
ENAMINE-ZINC03331278