MMsINC Database Search


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

MMsINC code: MMs03147263

Type: Neutral
Formula: C₂₁H₁₆O₇

SMILES:

Oc1cc2c(c(C)c1C(OC)=O)c(O)c1c(Cc3c(C1=O)c(O)cc(O)c3)c2

InChI:

InChI=1/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.407 kcal/mol

Physical Properties
Molecular Weight: 380.352 g/mol	logS: -5.2143	SlogP: 2.89239	Reactive groups: 0

Topological Properties
Globularity: 0.0229821	Sterimol/B1: 2.53723	Sterimol/B2: 2.84507	Sterimol/B3: 3.86736
Sterimol/B4: 6.77713	Sterimol/L: 18.2971

Surface and Volume Properties
Accessible surface: 585.86	Positive charged surface: 375.652	Negative charged surface: 199.92	Volume: 329.75
Hydrophobic surface: 363.401	Hydrophilic surface: 222.459

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.