MMsINC Database Search


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MMsINC code: MMs02717215

Type: Neutral
Formula: C₂₂H₁₄O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.915 kcal/mol

Physical Properties
Molecular Weight: 358.349 g/mol	logS: -7.01692	SlogP: 4.41582	Reactive groups: 1

Topological Properties
Globularity: 0.0530303	Sterimol/B1: 2.38787	Sterimol/B2: 4.96183	Sterimol/B3: 5.18412
Sterimol/B4: 6.60316	Sterimol/L: 17.0971

Surface and Volume Properties
Accessible surface: 590.901	Positive charged surface: 324.6	Negative charged surface: 266.3	Volume: 326.75
Hydrophobic surface: 434.214	Hydrophilic surface: 156.687

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

MMs02717216
PUBCHEM-ZINC00636707