MMsINC Database Search


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MMsINC code: MMs00533833

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1c2c(ccc(OC(OC)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C12H10O5/c1-7-5-11(13)17-10-6-8(3-4-9(7)10)16-12(14)15-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1611 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.52438	SlogP: 2.1541	Reactive groups: 0

Topological Properties
Globularity: 0.0363051	Sterimol/B1: 2.4517	Sterimol/B2: 2.84327	Sterimol/B3: 3.35627
Sterimol/B4: 6.42864	Sterimol/L: 14.405

Surface and Volume Properties
Accessible surface: 436.366	Positive charged surface: 261.663	Negative charged surface: 174.703	Volume: 205.5
Hydrophobic surface: 311.909	Hydrophilic surface: 124.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.