MMsINC Database Search


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MMsINC code: MMs00363138

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

o1c(C)c(C(O)=O)c(COc2ccccc2C(O)=O)c1C

InChI:

InChI=1/C15H14O6/c1-8-11(13(15(18)19)9(2)21-8)7-20-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7088 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -3.36739	SlogP: 3.13824	Reactive groups: 0

Topological Properties
Globularity: 0.219066	Sterimol/B1: 2.23643	Sterimol/B2: 3.6692	Sterimol/B3: 6.06532
Sterimol/B4: 7.99093	Sterimol/L: 14.5193

Surface and Volume Properties
Accessible surface: 519.448	Positive charged surface: 290.946	Negative charged surface: 228.502	Volume: 261.375
Hydrophobic surface: 333.505	Hydrophilic surface: 185.943

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00363139
ASINEX-ZINC04713641