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MMsINC code: MMs03339431

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

OC(=O)/C(=C\c1cc-2c(Cc3c-2cccc3)cc1)/C(=C/C(O)=O)/C

InChI:

InChI=1/C20H16O4/c1-12(8-19(21)22)17(20(23)24)9-13-6-7-15-11-14-4-2-3-5-16(14)18(15)10-13/h2-10H,11H2,1H3,(H,21,22)(H,23,24)/b12-8-,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.605 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.59901	SlogP: 3.75667	Reactive groups: 0

Topological Properties
Globularity: 0.103719	Sterimol/B1: 2.77366	Sterimol/B2: 3.49401	Sterimol/B3: 5.13782
Sterimol/B4: 5.88185	Sterimol/L: 15.9961

Surface and Volume Properties
Accessible surface: 545.19	Positive charged surface: 315.906	Negative charged surface: 219.432	Volume: 303.5
Hydrophobic surface: 384.247	Hydrophilic surface: 160.943

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03339432
PUBCHEM-ZINC05663196