MMsINC Database Search


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MMsINC code: MMs00620342

Type: Ionized
Formula: C₁₅H₁₁O₄-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccccc1C=O

InChI:

InChI=1/C15H12O4/c16-9-13-5-1-2-7-14(13)19-10-11-4-3-6-12(8-11)15(17)18/h1-9H,10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5747 kcal/mol

Physical Properties
Molecular Weight: 255.249 g/mol	logS: -3.43912	SlogP: 1.708	Reactive groups: 1

Topological Properties
Globularity: 0.0836932	Sterimol/B1: 3.45253	Sterimol/B2: 3.5613	Sterimol/B3: 3.61508
Sterimol/B4: 5.26132	Sterimol/L: 15.1423

Surface and Volume Properties
Accessible surface: 483.741	Positive charged surface: 247.189	Negative charged surface: 236.552	Volume: 241
Hydrophobic surface: 324.23	Hydrophilic surface: 159.511

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:

MMs00620341
CHEMBRIDGE-ZINC00455024