MMsINC Database Search


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

MMsINC code: MMs01876581

Type: Neutral
Formula: C₁₈H₁₂O₇

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1C(O)=O

InChI:

InChI=1/C18H12O7/c19-10-2-3-11-13(8-10)25-17(18(21)22)15(16(11)20)9-1-4-12-14(7-9)24-6-5-23-12/h1-4,7-8,19H,5-6H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.82 kcal/mol

Physical Properties
Molecular Weight: 340.287 g/mol	logS: -4.44157	SlogP: 2.2344	Reactive groups: 1

Topological Properties
Globularity: 0.0567152	Sterimol/B1: 2.45656	Sterimol/B2: 3.27299	Sterimol/B3: 4.93859
Sterimol/B4: 6.58996	Sterimol/L: 17.0034

Surface and Volume Properties
Accessible surface: 543.339	Positive charged surface: 350.993	Negative charged surface: 192.346	Volume: 287.75
Hydrophobic surface: 358.369	Hydrophilic surface: 184.97

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01876582
IBS-ZINC04039388