MMsINC Database Search


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

MMsINC code: MMs03750801

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O1C(O)C(OCc2ccccc2)C(OCc2ccccc2)CC1C

InChI:

InChI=1/C20H24O4/c1-15-12-18(22-13-16-8-4-2-5-9-16)19(20(21)24-15)23-14-17-10-6-3-7-11-17/h2-11,15,18-21H,12-14H2,1H3/t15-,18+,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2708 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -3.91027	SlogP: 3.8172	Reactive groups: 0

Topological Properties
Globularity: 0.0793825	Sterimol/B1: 2.55044	Sterimol/B2: 3.20976	Sterimol/B3: 3.58458
Sterimol/B4: 11.2742	Sterimol/L: 14.7522

Surface and Volume Properties
Accessible surface: 615.879	Positive charged surface: 394.198	Negative charged surface: 221.681	Volume: 331.25
Hydrophobic surface: 522.923	Hydrophilic surface: 92.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.