MMsINC Database Search


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MMsINC code: MMs03912655

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(C3=C(C(O)CC3)C1=O)c(OC)cc1OC3OC=CC3c12

InChI:

InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.708 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.30236	SlogP: 1.8685	Reactive groups: 0

Topological Properties
Globularity: 0.0632111	Sterimol/B1: 2.15981	Sterimol/B2: 3.16122	Sterimol/B3: 3.64372
Sterimol/B4: 9.25609	Sterimol/L: 13.6644

Surface and Volume Properties
Accessible surface: 501.941	Positive charged surface: 342.054	Negative charged surface: 159.887	Volume: 270.375
Hydrophobic surface: 356.484	Hydrophilic surface: 145.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.