MMsINC Database Search


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MMsINC code: MMs03415179

Type: Ionized
Formula: C₁₆H₁₁O₅-

SMILES:

Oc1cc(O)c(cc1C(=O)\C=C\c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H12O5/c17-13(7-6-10-4-2-1-3-5-10)11-8-12(16(20)21)15(19)9-14(11)18/h1-9,18-19H,(H,20,21)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4961 kcal/mol

Physical Properties
Molecular Weight: 283.259 g/mol	logS: -3.46946	SlogP: 1.3574	Reactive groups: 1

Topological Properties
Globularity: 0.00621926	Sterimol/B1: 2.31515	Sterimol/B2: 2.61876	Sterimol/B3: 4.1703
Sterimol/B4: 5.82751	Sterimol/L: 15.6299

Surface and Volume Properties
Accessible surface: 490.825	Positive charged surface: 229.275	Negative charged surface: 261.55	Volume: 254.625
Hydrophobic surface: 314.178	Hydrophilic surface: 176.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03415178
PUBCHEM-ZINC05848403