MMsINC Database Search


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

MMsINC code: MMs03247465

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1c2c(C=CC1=O)c(OCC(O)C(O)(C)C)c1OCOc1c2

InChI:

InChI=1/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.779 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -3.02582	SlogP: 0.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0708153	Sterimol/B1: 2.86773	Sterimol/B2: 3.92746	Sterimol/B3: 5.9021
Sterimol/B4: 6.13371	Sterimol/L: 13.5469

Surface and Volume Properties
Accessible surface: 509.921	Positive charged surface: 317.785	Negative charged surface: 192.136	Volume: 269.5
Hydrophobic surface: 285.468	Hydrophilic surface: 224.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.