MMsINC Database Search


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

MMsINC code: MMs02916511

Type: Neutral
Formula: C₂₂H₂₆Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCc1oc(cc1)C(OC1CCC(CC1)C(C)(C)C)=O

InChI:

InChI=1/C22H26Cl2O4/c1-22(2,3)14-4-7-16(8-5-14)28-21(25)20-11-9-17(27-20)13-26-19-10-6-15(23)12-18(19)24/h6,9-12,14,16H,4-5,7-8,13H2,1-3H3/t14-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1025 kcal/mol

Physical Properties
Molecular Weight: 425.352 g/mol	logS: -8.48998	SlogP: 7.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0508581	Sterimol/B1: 2.77111	Sterimol/B2: 3.36881	Sterimol/B3: 6.01362
Sterimol/B4: 7.2778	Sterimol/L: 21.4135

Surface and Volume Properties
Accessible surface: 727.302	Positive charged surface: 384.101	Negative charged surface: 343.201	Volume: 394.5
Hydrophobic surface: 620.515	Hydrophilic surface: 106.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.