MMsINC Database Search


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

MMsINC code: MMs00648019

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCC(OC1CCCCC1)=O)c2C

InChI:

InChI=1/C21H24O5/c1-13-18(24-12-19(22)25-14-6-3-2-4-7-14)11-10-16-15-8-5-9-17(15)21(23)26-20(13)16/h10-11,14H,2-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9631 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -5.62169	SlogP: 4.10622	Reactive groups: 1

Topological Properties
Globularity: 0.0235703	Sterimol/B1: 2.15472	Sterimol/B2: 3.01785	Sterimol/B3: 3.86434
Sterimol/B4: 6.91768	Sterimol/L: 19.9033

Surface and Volume Properties
Accessible surface: 634.44	Positive charged surface: 449.583	Negative charged surface: 184.856	Volume: 343.25
Hydrophobic surface: 541.248	Hydrophilic surface: 93.192

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.