MMsINC Database Search


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

MMsINC code: MMs02166454

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O=C1c2c(CC1C(O)(C(OCC)=O)C(OCC)=O)cccc2

InChI:

InChI=1/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9507 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -2.89836	SlogP: 0.89887	Reactive groups: 0

Topological Properties
Globularity: 0.0959704	Sterimol/B1: 2.19674	Sterimol/B2: 3.07434	Sterimol/B3: 4.2574
Sterimol/B4: 9.87123	Sterimol/L: 13.3179

Surface and Volume Properties
Accessible surface: 559.32	Positive charged surface: 352.878	Negative charged surface: 206.442	Volume: 281.5
Hydrophobic surface: 409.083	Hydrophilic surface: 150.237

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

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.