MMsINC Database Search


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

MMsINC code: MMs00697298

Type: Neutral
Formula: C₂₃H₁₇ClO₄

SMILES:

Clc1ccccc1COc1cc2OC=C(c3ccccc3OC)C(=O)c2cc1

InChI:

InChI=1/C23H17ClO4/c1-26-21-9-5-3-7-17(21)19-14-28-22-12-16(10-11-18(22)23(19)25)27-13-15-6-2-4-8-20(15)24/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.986 kcal/mol

Physical Properties
Molecular Weight: 392.838 g/mol	logS: -6.86223	SlogP: 5.8102	Reactive groups: 1

Topological Properties
Globularity: 0.0355017	Sterimol/B1: 2.18535	Sterimol/B2: 2.19566	Sterimol/B3: 5.10482
Sterimol/B4: 6.41583	Sterimol/L: 20.5781

Surface and Volume Properties
Accessible surface: 650.295	Positive charged surface: 351.757	Negative charged surface: 298.538	Volume: 358.875
Hydrophobic surface: 615.494	Hydrophilic surface: 34.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.