MMsINC Database Search


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

MMsINC code: MMs02290915

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(c(O)c(OC)c(O)c2)C(=O)C=C1c1cc(O)c(OC)cc1

InChI:

InChI=1/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.383 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.5634	SlogP: 2.4368	Reactive groups: 1

Topological Properties
Globularity: 0.0134757	Sterimol/B1: 2.72265	Sterimol/B2: 2.76188	Sterimol/B3: 4.44422
Sterimol/B4: 4.971	Sterimol/L: 18.4476

Surface and Volume Properties
Accessible surface: 547.175	Positive charged surface: 377.811	Negative charged surface: 169.364	Volume: 285.75
Hydrophobic surface: 362.735	Hydrophilic surface: 184.44

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: no related molecules available.