MMsINC Database Search


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

MMsINC code: MMs02853576

Type: Neutral
Formula: C₁₈H₁₉ClO₅

SMILES:

Clc1ccc(OCC(OCC(O)COc2ccccc2C)=O)cc1

InChI:

InChI=1/C18H19ClO5/c1-13-4-2-3-5-17(13)23-10-15(20)11-24-18(21)12-22-16-8-6-14(19)7-9-16/h2-9,15,20H,10-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7368 kcal/mol

Physical Properties
Molecular Weight: 350.798 g/mol	logS: -4.38037	SlogP: 3.01032	Reactive groups: 1

Topological Properties
Globularity: 0.0107593	Sterimol/B1: 1.969	Sterimol/B2: 2.20486	Sterimol/B3: 3.66092
Sterimol/B4: 6.79705	Sterimol/L: 22.1674

Surface and Volume Properties
Accessible surface: 645.84	Positive charged surface: 358.853	Negative charged surface: 286.987	Volume: 323.125
Hydrophobic surface: 549.352	Hydrophilic surface: 96.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.