MMsINC Database Search


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

MMsINC code: MMs02575963

Type: Neutral
Formula: C₂₄H₁₇ClO₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3cc(C)c(cc3)C)c2)C1=O

InChI:

InChI=1/C24H17ClO4/c1-14-7-8-16(11-15(14)2)24(27)29-17-9-10-19-22(12-17)28-13-20(23(19)26)18-5-3-4-6-21(18)25/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.86 kcal/mol

Physical Properties
Molecular Weight: 404.849 g/mol	logS: -8.05547	SlogP: 5.79224	Reactive groups: 1

Topological Properties
Globularity: 0.0378991	Sterimol/B1: 2.97984	Sterimol/B2: 3.63553	Sterimol/B3: 4.76024
Sterimol/B4: 4.7761	Sterimol/L: 21.3974

Surface and Volume Properties
Accessible surface: 670.8	Positive charged surface: 334.623	Negative charged surface: 336.177	Volume: 370.875
Hydrophobic surface: 611.403	Hydrophilic surface: 59.397

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.