MMsINC Database Search


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MMsINC code: MMs03314345

Type: Ionized
Formula: C₂₁H₁₁O₅-

SMILES:

o1c(ccc1C=C1C(=O)c2c(cccc2)C1=O)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H12O5/c22-19-14-6-2-3-7-15(14)20(23)17(19)11-12-9-10-18(26-12)13-5-1-4-8-16(13)21(24)25/h1-11H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5804 kcal/mol

Physical Properties
Molecular Weight: 343.314 g/mol	logS: -6.80345	SlogP: 2.7727	Reactive groups: 1

Topological Properties
Globularity: 0.0999118	Sterimol/B1: 2.53123	Sterimol/B2: 3.2369	Sterimol/B3: 5.94452
Sterimol/B4: 7.08221	Sterimol/L: 15.3318

Surface and Volume Properties
Accessible surface: 568.956	Positive charged surface: 268.139	Negative charged surface: 300.817	Volume: 309.25
Hydrophobic surface: 424.321	Hydrophilic surface: 144.635

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:

MMs03314344
PUBCHEM-ZINC05584351