MMsINC Database Search


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

MMsINC code: MMs00582794

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1cc(OC)c(OC)cc1Cc1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H20ClNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h5-6,8-11H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.198 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -4.89628	SlogP: 4.51337	Reactive groups: 0

Topological Properties
Globularity: 0.146059	Sterimol/B1: 2.30249	Sterimol/B2: 5.41255	Sterimol/B3: 6.07149
Sterimol/B4: 6.54301	Sterimol/L: 15.8494

Surface and Volume Properties
Accessible surface: 592.561	Positive charged surface: 443.158	Negative charged surface: 139.189	Volume: 344.5
Hydrophobic surface: 554.825	Hydrophilic surface: 37.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.