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MMsINC code: MMs00703109

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C20H16O7/c1-11-14-8-7-13(9-16(14)27-20(25)15(11)10-17(21)22)26-18(19(23)24)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.071 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -4.80287	SlogP: 3.154	Reactive groups: 0

Topological Properties
Globularity: 0.0508961	Sterimol/B1: 2.33841	Sterimol/B2: 2.80833	Sterimol/B3: 4.95384
Sterimol/B4: 6.44806	Sterimol/L: 18.8418

Surface and Volume Properties
Accessible surface: 597.335	Positive charged surface: 321.368	Negative charged surface: 275.967	Volume: 325.25
Hydrophobic surface: 374.406	Hydrophilic surface: 222.929

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00703110
CHEMBRIDGE-ZINC02146782