MMsINC Database Search


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

MMsINC code: MMs02202090

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O(CCCCO)c1cc2c(-c3c(cc(OCCCCO)cc3)C2=O)cc1

InChI:

InChI=1/C21H24O5/c22-9-1-3-11-25-15-5-7-17-18-8-6-16(26-12-4-2-10-23)14-20(18)21(24)19(17)13-15/h5-8,13-14,22-23H,1-4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9382 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -4.74133	SlogP: 3.2006	Reactive groups: 0

Topological Properties
Globularity: 0.00610753	Sterimol/B1: 2.37435	Sterimol/B2: 2.38078	Sterimol/B3: 2.78934
Sterimol/B4: 5.92865	Sterimol/L: 25.3165

Surface and Volume Properties
Accessible surface: 676.824	Positive charged surface: 464.894	Negative charged surface: 200.006	Volume: 348.375
Hydrophobic surface: 513.655	Hydrophilic surface: 163.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.