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MMsINC code: MMs03962350

Type: Neutral
Formula: C₂₃H₁₆O₅

SMILES:

O1C(=C\C(=C/c2oc(cc2)-c2ccccc2C(O)=O)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H16O5/c1-14-6-8-15(9-7-14)21-13-16(23(26)28-21)12-17-10-11-20(27-17)18-4-2-3-5-19(18)22(24)25/h2-13H,1H3,(H,24,25)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.834 kcal/mol

Physical Properties
Molecular Weight: 372.376 g/mol	logS: -7.68041	SlogP: 4.93452	Reactive groups: 0

Topological Properties
Globularity: 0.0328148	Sterimol/B1: 3.33891	Sterimol/B2: 3.653	Sterimol/B3: 4.36714
Sterimol/B4: 6.66551	Sterimol/L: 18.9319

Surface and Volume Properties
Accessible surface: 625.059	Positive charged surface: 354.504	Negative charged surface: 270.554	Volume: 348
Hydrophobic surface: 523.2	Hydrophilic surface: 101.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03962351
VITASM-ZINC04738528