MMsINC Database Search


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

MMsINC code: MMs02288162

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1C2C(Cc3cc(OC)ccc13)COc1cc(OC)ccc12

InChI:

InChI=1/C18H18O4/c1-19-13-4-6-16-11(8-13)7-12-10-21-17-9-14(20-2)3-5-15(17)18(12)22-16/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0068 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.76334	SlogP: 3.48407	Reactive groups: 0

Topological Properties
Globularity: 0.0203369	Sterimol/B1: 2.6976	Sterimol/B2: 2.76839	Sterimol/B3: 3.16177
Sterimol/B4: 6.56187	Sterimol/L: 18.1065

Surface and Volume Properties
Accessible surface: 535.215	Positive charged surface: 395.28	Negative charged surface: 139.936	Volume: 281.75
Hydrophobic surface: 501.728	Hydrophilic surface: 33.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.