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MMsINC code: MMs02309489

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

O(C(=O)C)c1c2c(ccc(c2)\C=C\C(O)=O)c(OC(=O)C)c2c1cccc2

InChI:

InChI=1/C21H16O6/c1-12(22)26-20-15-5-3-4-6-16(15)21(27-13(2)23)18-11-14(7-9-17(18)20)8-10-19(24)25/h3-11H,1-2H3,(H,24,25)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.535 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -6.3229	SlogP: 3.9414	Reactive groups: 0

Topological Properties
Globularity: 0.0231169	Sterimol/B1: 2.00596	Sterimol/B2: 3.15151	Sterimol/B3: 3.39739
Sterimol/B4: 11.8346	Sterimol/L: 16.7019

Surface and Volume Properties
Accessible surface: 603.781	Positive charged surface: 294.896	Negative charged surface: 293.927	Volume: 333.375
Hydrophobic surface: 436.982	Hydrophilic surface: 166.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02309490
NCID-ZINC01673649