MMsINC Database Search


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

MMsINC code: MMs00570056

Type: Neutral
Formula: C₂₂H₂₃ClO₅

SMILES:

Clc1ccc(cc1)C(C(C(OC)=O)C(OC)=O)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C22H23ClO5/c1-13-5-7-16(8-6-13)20(24)14(2)18(15-9-11-17(23)12-10-15)19(21(25)27-3)22(26)28-4/h5-12,14,18-19H,1-4H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.032 kcal/mol

Physical Properties
Molecular Weight: 402.874 g/mol	logS: -5.25844	SlogP: 4.21322	Reactive groups: 0

Topological Properties
Globularity: 0.179255	Sterimol/B1: 4.8296	Sterimol/B2: 4.90626	Sterimol/B3: 5.48647
Sterimol/B4: 5.78257	Sterimol/L: 16.086

Surface and Volume Properties
Accessible surface: 632.159	Positive charged surface: 381.748	Negative charged surface: 250.411	Volume: 374.25
Hydrophobic surface: 546.566	Hydrophilic surface: 85.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.