MMsINC Database Search


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MMsINC code: MMs02717812

Type: Ionized
Formula: C₂₃H₁₅O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C23H16O5/c24-22-13-20(16-4-2-1-3-5-16)19-11-10-18(12-21(19)28-22)27-14-15-6-8-17(9-7-15)23(25)26/h1-13H,14H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3327 kcal/mol

Physical Properties
Molecular Weight: 371.368 g/mol	logS: -6.59662	SlogP: 3.06349	Reactive groups: 0

Topological Properties
Globularity: 0.0384337	Sterimol/B1: 2.25861	Sterimol/B2: 3.59487	Sterimol/B3: 3.95899
Sterimol/B4: 8.31727	Sterimol/L: 19.7649

Surface and Volume Properties
Accessible surface: 638.226	Positive charged surface: 321.49	Negative charged surface: 316.736	Volume: 346.375
Hydrophobic surface: 472.178	Hydrophilic surface: 166.048

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

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Parent related molecule:

MMs02717811
PUBCHEM-ZINC00639735