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MMsINC code: MMs02262395

Type: Ionized
Formula: C₂₃H₁₇O₅-

SMILES:

o1c(ccc1\C=C(/C(OC)=O)\c1ccccc1)\C=C(\C(=O)[O-])/c1ccccc1

InChI:

InChI=1/C23H18O5/c1-27-23(26)21(17-10-6-3-7-11-17)15-19-13-12-18(28-19)14-20(22(24)25)16-8-4-2-5-9-16/h2-15H,1H3,(H,24,25)/p-1/b20-14+,21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5654 kcal/mol

Physical Properties
Molecular Weight: 373.384 g/mol	logS: -6.46757	SlogP: 3.2837	Reactive groups: 0

Topological Properties
Globularity: 0.0792288	Sterimol/B1: 3.43873	Sterimol/B2: 3.75031	Sterimol/B3: 3.92653
Sterimol/B4: 7.06075	Sterimol/L: 17.2303

Surface and Volume Properties
Accessible surface: 640.835	Positive charged surface: 376.723	Negative charged surface: 264.112	Volume: 359.375
Hydrophobic surface: 521.445	Hydrophilic surface: 119.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02262394
NCID-ZINC01611855