MMsINC Database Search


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MMsINC code: MMs02248338

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

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

InChI:

InChI=1/C12H12O5/c1-7-4-11(14)17-10-5-8(2-3-9(7)10)16-12(15)6-13/h2-5,12-13,15H,6H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6301 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.62743	SlogP: 0.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0305651	Sterimol/B1: 2.01866	Sterimol/B2: 2.83485	Sterimol/B3: 3.07402
Sterimol/B4: 6.48274	Sterimol/L: 13.7774

Surface and Volume Properties
Accessible surface: 439.29	Positive charged surface: 271.263	Negative charged surface: 168.027	Volume: 210.25
Hydrophobic surface: 280.272	Hydrophilic surface: 159.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.