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MMsINC code: MMs01833359

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O1c2c(ccc(OCc3cc4c(cc3)cccc4)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C23H18O5/c1-14-19-9-8-18(11-21(19)28-23(26)20(14)12-22(24)25)27-13-15-6-7-16-4-2-3-5-17(16)10-15/h2-11H,12-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.033 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.68491	SlogP: 4.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0482732	Sterimol/B1: 2.18529	Sterimol/B2: 3.70084	Sterimol/B3: 4.80144
Sterimol/B4: 6.50188	Sterimol/L: 21.1126

Surface and Volume Properties
Accessible surface: 632.72	Positive charged surface: 345.292	Negative charged surface: 276.525	Volume: 347.5
Hydrophobic surface: 479.089	Hydrophilic surface: 153.631

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

MMs01833360
IBS-ZINC02327157