MMsINC Database Search


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MMsINC code: MMs02266668

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

O(C)C1=CC(=O)c2c(C1=O)c(O)cc(CO)c2O

InChI:

InChI=1/C12H10O6/c1-18-8-3-7(15)9-10(12(8)17)6(14)2-5(4-13)11(9)16/h2-3,13-14,16H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.897 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -1.78289	SlogP: 0.7658	Reactive groups: 1

Topological Properties
Globularity: 0.0201729	Sterimol/B1: 2.36812	Sterimol/B2: 2.5828	Sterimol/B3: 4.29387
Sterimol/B4: 4.93433	Sterimol/L: 14.3882

Surface and Volume Properties
Accessible surface: 426.541	Positive charged surface: 290.357	Negative charged surface: 136.184	Volume: 209.25
Hydrophobic surface: 208.656	Hydrophilic surface: 217.885

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.