MMsINC Database Search


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MMsINC code: MMs02190787

Type: Ionized
Formula: C₁₂H₇O₅-

SMILES:

O1c2c(cc(cc2)C(=O)C)C(=O)C=C1C(=O)[O-]

InChI:

InChI=1/C12H8O5/c1-6(13)7-2-3-10-8(4-7)9(14)5-11(17-10)12(15)16/h2-5H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2397 kcal/mol

Physical Properties
Molecular Weight: 231.183 g/mol	logS: -3.34915	SlogP: 0.0981	Reactive groups: 1

Topological Properties
Globularity: 0.00685199	Sterimol/B1: 2.38575	Sterimol/B2: 2.38636	Sterimol/B3: 3.89364
Sterimol/B4: 4.84413	Sterimol/L: 14.1474

Surface and Volume Properties
Accessible surface: 413.121	Positive charged surface: 183.15	Negative charged surface: 229.971	Volume: 199.875
Hydrophobic surface: 233.049	Hydrophilic surface: 180.072

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

search links for this molecule:

Parent related molecule:

MMs02190786
NANOSIN-ZINC00209196