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MMsINC code: MMs03339739

Type: Ionized
Formula: C₂₀H₁₄O₄-2

SMILES:

O=C([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)/p-2/b12-8+,17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5801 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -6.11991	SlogP: 1.08727	Reactive groups: 0

Topological Properties
Globularity: 0.0667753	Sterimol/B1: 3.06802	Sterimol/B2: 5.03309	Sterimol/B3: 5.25349
Sterimol/B4: 5.31061	Sterimol/L: 16.5906

Surface and Volume Properties
Accessible surface: 561.212	Positive charged surface: 267.641	Negative charged surface: 282.864	Volume: 300.125
Hydrophobic surface: 397.938	Hydrophilic surface: 163.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs03339738
PUBCHEM-ZINC05664750