MMsINC Database Search


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

MMsINC code: MMs00778239

Type: Neutral
Formula: C₂₁H₂₅ClO₄

SMILES:

Clc1ccc(cc1OCCOCCOc1ccc(cc1OC)CC=C)C

InChI:

InChI=1/C21H25ClO4/c1-4-5-17-7-9-19(21(15-17)23-3)25-12-10-24-11-13-26-20-14-16(2)6-8-18(20)22/h4,6-9,14-15H,1,5,10-13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.093 kcal/mol

Physical Properties
Molecular Weight: 376.88 g/mol	logS: -6.15282	SlogP: 4.85989	Reactive groups: 0

Topological Properties
Globularity: 0.120471	Sterimol/B1: 3.23615	Sterimol/B2: 4.19208	Sterimol/B3: 6.90189
Sterimol/B4: 7.85198	Sterimol/L: 17.858

Surface and Volume Properties
Accessible surface: 723.1	Positive charged surface: 484.742	Negative charged surface: 238.358	Volume: 371
Hydrophobic surface: 659.273	Hydrophilic surface: 63.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.