MMsINC Database Search


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

MMsINC code: MMs02246016

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O(C)c1c2c(ccc1)C(=O)C1=C(C(O)C(O)c3c1c(O)cc(c3)CO)C2=O

InChI:

InChI=1/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.844 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -3.61321	SlogP: 1.4957	Reactive groups: 1

Topological Properties
Globularity: 0.0389458	Sterimol/B1: 3.30399	Sterimol/B2: 3.43149	Sterimol/B3: 3.85261
Sterimol/B4: 6.12812	Sterimol/L: 16.8625

Surface and Volume Properties
Accessible surface: 572.107	Positive charged surface: 391.689	Negative charged surface: 180.418	Volume: 317.875
Hydrophobic surface: 334.453	Hydrophilic surface: 237.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.