MMsINC Database Search


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MMsINC code: MMs02717216

Type: Ionized
Formula: C₂₂H₁₃O₅-

SMILES:

o1c(ccc1C=C1C(=O)c2c(cccc2)C1=O)-c1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C22H14O5/c1-12-10-13(22(25)26)6-8-15(12)19-9-7-14(27-19)11-18-20(23)16-4-2-3-5-17(16)21(18)24/h2-11H,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.543 kcal/mol

Physical Properties
Molecular Weight: 357.341 g/mol	logS: -7.27737	SlogP: 3.08112	Reactive groups: 1

Topological Properties
Globularity: 0.0854751	Sterimol/B1: 2.32752	Sterimol/B2: 5.18859	Sterimol/B3: 5.81776
Sterimol/B4: 6.13281	Sterimol/L: 16.2722

Surface and Volume Properties
Accessible surface: 587.838	Positive charged surface: 283.71	Negative charged surface: 304.128	Volume: 328.25
Hydrophobic surface: 434.257	Hydrophilic surface: 153.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02717215
PUBCHEM-ZINC00636707