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MMsINC code: MMs01278623

Type: Neutral
Formula: C₁₇H₁₆O₇

SMILES:

o1c(ccc1COc1ccc(cc1OC)\C=C\C(O)=O)C(OC)=O

InChI:

InChI=1/C17H16O7/c1-21-15-9-11(4-8-16(18)19)3-6-13(15)23-10-12-5-7-14(24-12)17(20)22-2/h3-9H,10H2,1-2H3,(H,18,19)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4643 kcal/mol

Physical Properties
Molecular Weight: 332.308 g/mol	logS: -4.01498	SlogP: 3.018	Reactive groups: 0

Topological Properties
Globularity: 0.0647086	Sterimol/B1: 2.36818	Sterimol/B2: 4.45252	Sterimol/B3: 4.84091
Sterimol/B4: 7.90504	Sterimol/L: 19.4932

Surface and Volume Properties
Accessible surface: 615.762	Positive charged surface: 392.206	Negative charged surface: 223.556	Volume: 300
Hydrophobic surface: 437.829	Hydrophilic surface: 177.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01278624
ENAMINE-ZINC02655593